20923743
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6.3301
2.866
5.1506
6.3301
7.095
5.9641
6.7329
4.5981
4.9641
4.6551
7.2242
6.5519
6.2731
5.4641
6.1452
5.4641
4.5981
6.3262
3.732
6.914
5.4641
5.3317
6.5072
3.732
5.4641
4.9249
5.5127
4.5981
2
6.6883
6.9826
7.0659
7.3495
4.0611
7.5306
6.001
7.6849
7.3531
4.9672
3.1951
4.3083
5.2606
4.5981
1.69
1.4631
2.31
7.2547
6.4361
6.1219
-6.4646
-4.4646
1.4014
-3.4646
5.551
-0.4257
2.1059
-3.4646
-0.4257
-1.3768
-1.6858
0.3833
-1.3768
-1.9646
1.2969
-2.9646
-4.4646
3.0194
-4.9646
3.8284
-4.9646
3.1239
4.742
-5.9646
-5.9646
4.0375
4.8465
-6.4646
-4.9646
6.4646
-0.0627
0.73
2.0411
-3.1546
3.7636
-4.6546
-1.2709
-2.2922
2.6224
-6.2745
4.1023
5.4129
-7.0846
-4.4276
-5.2745
-5.5015
6.7167
7.0309
6.2124
8
8
8
8
8
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13
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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
599
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB80004000000000000000000000000016000000030600000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7001CD801AF7EC88E662AC5F3BB9530A876D41BD8E8479050030000200002020010000040000404002000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-(3-methoxyanilino)-2-oxo-ethyl]triazole-4-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]-4-triazolecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(3-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(3-methoxyphenyl)amino]-2-oxidanylidene-ethyl]-1,2,3-triazole-4-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(m-anisidino)ethyl]triazole-4-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H19ClN6O4/c1-29-13-5-3-4-12(9-13)22-16(27)10-26-18(21)17(24-25-26)19(28)23-14-8-11(20)6-7-15(14)30-2/h3-9H,10,21H2,1-2H3,(H,22,27)(H,23,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SXTGYVZLMCZMQO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
430.115631
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H19ClN6O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
430.84496
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=CC=C3)OC)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=CC=C3)OC)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
133
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
430.115631
30
0
0
0
0
0
0
0
1
21