4508255
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11.0534
5.2946
10.7444
17.5343
8.6292
7.7632
12.0044
12.9507
12.9507
7.9711
7.302
8.9656
7.611
9.3723
9.4656
6.3238
6.9418
5.9637
10.4656
5.6547
8.7337
3.6473
4.3164
8.5891
11.0534
12.0044
2.6691
13.5343
7.9247
9.6473
14.5343
2
8.0292
9.7518
15.0343
15.0343
8.9428
16.5343
16.0343
16.0343
18.0343
19.0343
9.9788
9.1556
6.1322
7.1334
5.0482
4.1731
3.415
3.7906
4.5487
8.718
9.1956
8.4602
2.1433
2.9014
7.3583
10.1489
2.4608
1.5851
1.5392
7.5276
10.3182
14.7243
14.7243
9.0076
16.3443
16.3443
18.1419
17.4517
19.0343
19.6543
19.0343
0.3709
3.1819
2.94
1.1799
-1.2688
-0.7688
1.6799
1.9846
0.3752
0.2093
0.9525
0.3139
1.9035
-0.5997
1.1799
0.7446
2.6467
2.4388
1.1799
1.4877
-2.2633
3.7172
2.974
2.1114
1.9889
0.6799
3.5092
1.1799
-2.8511
-2.6701
1.1799
4.2524
-3.8456
-3.6646
0.3139
2.0459
-4.2524
1.1799
0.3139
2.0459
2.0459
2.0459
-0.7286
1.7168
0.1549
3.2363
1.3588
4.0457
4.292
2.6454
2.3992
1.505
2.2404
2.7179
3.1807
2.9344
-2.5989
-2.3056
4.6672
4.7131
3.8375
-4.2101
-3.9168
-0.2231
2.5828
-4.869
-0.2231
2.5828
2.6565
2.258
1.4259
2.0459
2.6659
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
923
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
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
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07FB000400000000000000000000000000162C580003060C000000016000001F400001E04080000000C0CE1DF063FD696081408AA033777740092DC2B71A2B01F98202E6CD88C2EE2C4F9DB86BC28ECC913C8E98790D0F30EA0000100001000004000020000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[3-(4-butoxy-2-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylene]-2-(4-ethoxyphenyl)thiazolo[3,2-b][1,2,4]triazol-6-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[3-(4-butoxy-2-methylphenyl)-1-phenyl-4-pyrazolyl]methylidene]-2-(4-ethoxyphenyl)-6-thiazolo[3,2-b][1,2,4]triazolone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[3-(4-butoxy-2-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[[3-(4-butoxy-2-methyl-phenyl)-1-phenyl-pyrazol-4-yl]methylene]-2-p-phenetyl-thiazolo[3,2-b][1,2,4]triazol-6-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C33H31N5O3S/c1-4-6-18-41-27-16-17-28(22(3)19-27)30-24(21-37(35-30)25-10-8-7-9-11-25)20-29-32(39)38-33(42-29)34-31(36-38)23-12-14-26(15-13-23)40-5-2/h7-17,19-21H,4-6,18H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MVKGBCQWYZCENC-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
7.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
577.214761
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C33H31N5O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
577.69594
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=CC(=C(C=C1)C2=NN(C=C2C=C3C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OCC)S3)C6=CC=CC=C6)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCOC1=CC(=C(C=C1)C2=NN(C=C2C=C3C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OCC)S3)C6=CC=CC=C6)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
109
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
577.214761
42
0
0
0
1
0
1
0
1
1