4503812
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5.6859
3.732
5.4071
3.7891
4.0981
4.5981
2.866
3.732
4.5981
2.866
6.3582
4.5981
4.5981
3.732
5.0981
2
7.1013
2
5.4641
4.8101
5.2087
6.0671
6.8467
5.135
3.732
2.31
1.4631
1.69
7.5162
7.562
6.6864
1.69
1.4631
2.31
3.7336
5.1541
6.001
5.7741
3.4239
-0.4239
1.6639
1.6639
2.6149
1.0761
-1.9239
-1.4239
0.0761
-2.9239
1.3548
-2.9239
-1.9239
-3.4239
2.6149
-1.4239
2.024
-3.4239
-3.4239
-0.5065
0.1837
0.8074
0.9731
-1.6139
-4.0439
-0.887
-1.1139
-1.9609
1.5632
2.4388
2.4847
-2.887
-3.7339
-3.9609
3.1165
-3.9609
-3.7339
-2.887
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
372
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E0732000400000000000000000000000000100000000300000000000000000010000001E04180000000C04E19806330683620400A402226220041208002020090588001E08888E262284391A833820A4C81398A80780C0F00EC0000300001800008000060000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-ethyl-3-[(2,3,5-trimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-ethyl-3-[(2,3,5-trimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-ethyl-3-[(2,3,5-trimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-ethyl-3-[(2,3,5-trimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
4-ethyl-3-[(2,3,5-trimethylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C14H19N3OS/c1-5-17-13(15-16-14(17)19)8-18-12-7-9(2)6-10(3)11(12)4/h6-7H,5,8H2,1-4H3,(H,16,19)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
VUJGJWWRWCCLLL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
277.124883
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C14H19N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
277.38516
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1C(=NNC1=S)COC2=CC(=CC(=C2C)C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1C(=NNC1=S)COC2=CC(=CC(=C2C)C)C
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
69
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
277.124883
19
0
0
0
0
0
0
0
1
2