788506
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6.5474
8.3074
7.8074
8.8074
8.3074
7.4984
4.8532
5.8042
9.1165
4.11
4.6453
2.9511
7.4414
9.1735
3.159
3.6942
10.0675
7.4414
9.1735
2
8.3074
6.2928
5.5132
4.2389
5.106
6.9045
9.7104
2.6982
3.5653
9.8759
10.6572
10.2591
6.9045
9.7104
1.8084
1.4103
2.1916
8.3074
1.0094
0.7306
2.2694
2.2694
-0.2694
1.3184
1.3695
1.6785
1.3184
2.0386
0.3913
0.7514
-0.7694
-0.7694
1.7296
0.0823
1.0094
-1.7694
-1.7694
0.4424
-2.2694
2.0602
2.2259
2.645
-0.0235
-0.4594
-0.4594
2.1444
-0.5242
0.4197
0.8178
1.599
-2.0794
-2.0794
1.0321
0.2508
-0.1472
-2.8894
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
311
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
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
00000371E07B000040000000000000000000000000016000000030600000000000000001D000001C04080000000C08855B00B3D0870C1008A2022662640092D02B6102B01D8800106488882822E09991842008608802C8C8271080000E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methyl-4-phenyl-5-(p-tolylmethylsulfanyl)-1,2,4-triazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methyl-5-[(4-methylphenyl)methylthio]-4-phenyl-1,2,4-triazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methyl-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methyl-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methyl-5-[(4-methylbenzyl)thio]-4-phenyl-1,2,4-triazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H17N3S/c1-13-8-10-15(11-9-13)12-21-17-19-18-14(2)20(17)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KYBVMNFFNXJXBV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
295.114319
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H17N3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
295.40198
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=CC=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
56
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
295.114319
21
0
0
0
0
0
0
0
1
1