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5.5714
7.235
8.044
7.0659
11.6406
9.0146
8.1486
10.7466
9.8806
10.7466
9.0146
6.5659
9.8806
7.0271
4.9836
11.6406
3.989
12.5466
3.5823
3.4013
12.5466
2.5878
2.4067
2
9.8806
8.4776
9.8806
7.6335
6.8982
6.4206
4.8127
5.5408
11.6334
13.0824
3.9467
3.6534
13.0824
2.3356
2.0423
1.3834
-0.3765
0.2621
-1.1392
-1.3471
1.89
0.3554
-0.1446
0.3554
-0.1446
1.3554
1.3554
-0.481
1.8554
1.2402
-1.1855
-0.1793
-1.081
0.3345
-0.1675
-1.89
1.3762
-0.0629
-1.7855
-0.8719
-0.7646
1.6654
2.4754
1.3692
1.8467
1.1113
-1.7815
-1.4573
-0.7993
0.0225
0.3341
-2.4564
1.6882
0.5035
-2.2871
-0.8071
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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
401
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B80004000000000000000000000000001600000003C6080000000000000B1FC00001C04080000000C08C55F04BFD0F70C1008A2033667640092D02B7102B01DD8203864988828E2E09991842008608802C8C8071080C00E08000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)quinoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[4-methyl-5-(phenylmethylthio)-1,2,4-triazol-3-yl]quinoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)quinoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[4-methyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]quinoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-[5-(benzylthio)-4-methyl-1,2,4-triazol-3-yl]quinoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H16N4S/c1-23-18(16-9-10-17-15(12-16)8-5-11-20-17)21-22-19(23)24-13-14-6-3-2-4-7-14/h2-12H,13H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CBWTXXCSXKCYTK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
332.109568
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H16N4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
332.42214
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN1C(=NN=C1SCC2=CC=CC=C2)C3=CC4=C(C=C3)N=CC=C4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN1C(=NN=C1SCC2=CC=CC=C2)C3=CC4=C(C=C3)N=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
68.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
332.109568
24
0
0
0
0
0
0
0
1
1