4110992
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255
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8.9847
9.0127
12.4768
15.9204
14.407
7.0826
2.7431
10.7448
11.2448
13.248
10.2448
6.5474
10.7448
11.5538
12.5049
9.9358
9.8788
11.6108
11.6108
9.8788
10.7448
8.2416
14.1991
7.2905
14.9422
5.5963
8.1467
4.8532
5.3884
12.4768
14.8377
3.6942
3.9021
4.4374
15.7512
16.4204
2
12.2138
12.9934
12.1478
9.3418
13.1191
10.7448
8.7301
7.9505
6.6763
7.8367
7.6098
8.4567
4.9821
5.8492
11.8568
12.4768
13.0968
14.3007
3.4414
4.3084
15.8801
17.037
2.4149
1.5392
1.5851
0.9241
-0.3546
-2.3546
1.7455
0.3061
0.3061
0.7173
0.6454
2.1842
1.5933
2.1842
1.9534
-0.3546
1.2332
0.9241
1.2332
-0.8546
-0.8546
-1.8546
-1.8546
-2.3546
1.5933
1.2842
1.2842
1.9534
1.6444
-0.8546
2.3135
0.6662
-3.3546
2.9479
1.0263
2.0045
0.3572
3.3546
2.6115
1.3864
0.3767
0.5424
-0.5446
-2.1646
2.1997
-2.9746
1.975
2.1407
2.5598
-0.3177
-1.1646
-1.3916
2.9199
0.2514
-3.3546
-3.9746
-3.3546
3.2579
2.4193
-0.2493
3.9611
2.6763
1.8472
1.8013
0.9257
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
742
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
2
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
00000371E07BB80040000000000000000000000000016240000030600000000000000001F400001E0418000000080CE5D306B3D687CC1448AA00AF72F40292D82B6522B01D8881DF6CC88E6E32C4BDBF973928E6DE1BD8E9A7F857030001400002000010000280000400002000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxo-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[4-(2,5-dimethoxyphenyl)-5-[[2-(4-methoxyanilino)-2-oxoethyl]thio]-1,2,4-triazol-3-yl]methyl]-2-furancarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(4-methoxyphenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[[4-(2,5-dimethoxyphenyl)-5-[[2-keto-2-(p-anisidino)ethyl]thio]-1,2,4-triazol-3-yl]methyl]-2-furamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C25H25N5O6S/c1-33-17-8-6-16(7-9-17)27-23(31)15-37-25-29-28-22(14-26-24(32)21-5-4-12-36-21)30(25)19-13-18(34-2)10-11-20(19)35-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WTGFXBKSQFQLDC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
523.152555
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C25H25N5O6S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
523.5609
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)OC)OC)CNC(=O)C4=CC=CO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=CC(=C3)OC)OC)CNC(=O)C4=CC=CO4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
155
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
523.152555
37
0
0
0
0
0
0
0
1
6