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3.4403
5.1724
6.1724
4.8633
7.6403
16.8721
11.4446
13.3467
3.4782
17.1509
3.5827
18.4599
2
18.7689
5.1724
6.4814
5.6724
12.1877
11.6525
13.1388
12.6035
4.2213
5.1724
7.4324
10.4935
14.2977
4.3063
6.0384
9.7504
10.2856
8.5914
15.0409
14.5056
8.7993
9.3345
16.1998
15.9919
15.4567
4.3063
6.0384
2.5
19.0477
5.1724
17.4599
20.0422
2.6691
17.9599
18.641
20.63
6.9198
6.0872
5.2575
11.5662
11.0328
11.6991
12.4788
13.225
13.7584
13.0921
12.3125
3.7327
4.5124
7.5187
8.052
6.5753
9.8793
10.7463
14.912
14.0449
8.3386
9.2056
16.4527
15.5856
3.7694
6.5753
2.2478
18.4311
19.8713
20.5995
2.5402
17.9599
19.2074
18.3888
18.0746
21.1316
20.9944
20.1284
-3.001
-6.001
-2.001
-1.05
0.2372
5.0875
1.4733
2.0913
-1.6409
3.3274
-0.6464
4.2784
-0.9828
3.3274
-2.001
-1.05
-0.4622
0.8042
2.4514
1.1132
2.7604
-2.31
-3.001
-0.7409
1.1643
2.4003
-3.501
-3.501
1.8334
0.1861
0.5462
1.7312
3.3785
1.5244
-0.1229
3.0184
2.0402
3.6875
-4.501
-4.501
-1.8488
5.0875
-5.001
4.2784
4.9829
-0.2396
2.7396
6.001
5.792
-1.4884
-0.0014
-0.0014
3.0654
2.4731
0.4224
0.2567
0.4992
1.0915
3.1422
3.3079
-2.6917
-2.8574
-1.3549
-0.7626
-3.191
2.4398
-0.2287
1.1248
3.7933
1.9392
-0.7293
1.6254
4.294
-4.811
-4.811
-2.4152
5.1523
4.387
4.7111
0.3668
2.1196
6.2532
6.5674
5.7488
5.4275
6.2935
6.1564
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1120
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371F07FF8000600000000000000000000000001624400003C60C100000000000001D400001E02080000000C3EE1982637DE87081400AA022443740092080B31A7801FC8000E6E889F6E22C5BB9BB73828EDC613DEE827B0C0A00E04408000008100000881000001020000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-1,2,4-triazol-3-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-butan-2-yl-4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazino]phenyl]-2-sec-butyl-1,2,4-triazol-3-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VHVPQPYKVGDNFY-ZPGVKDDISA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
704.239307
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C35H38Cl2N8O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
705.63342
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
101
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
704.239307
49
3
2
1
0
0
0
0
1
1