3562133
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4.8198
2.866
4.5942
5.9954
4.5411
2.923
3.232
3.732
5.4921
3.732
4.232
2.866
6.2353
2.866
2
3.732
2
3.732
4.4131
2.866
7.1863
5.0009
5.2011
5.9807
3.9441
4.3426
6.1064
1.4631
4.269
1.4631
4.269
3.9824
3.8991
2.246
2.866
3.486
7.3152
7.6471
4.9586
2.3551
-1.4928
4.9912
3.9731
0.595
0.595
1.5461
0.0072
0.286
-0.9928
1.5461
-2.4928
0.9551
-4.4928
-2.9928
-2.9928
-3.9928
-3.9928
3.2686
-5.4928
0.6461
4.0776
-0.2614
-0.0957
-1.5754
-0.8851
1.5616
-2.6828
-2.6828
-4.3028
-4.3028
3.7146
2.9219
-5.4928
-6.1128
-5.4928
0.0397
1.061
5.4928
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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
375
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E073300040000000000000000000000000016000000030000000000000000001C000001E04080800000C04E5DB06B31E870C1608AA0222F22C0492D80B6020B01DC8001E08888E2E2284391A833820A4C81398A80780C0000E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[4-allyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[4-allyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H17N3O3S/c1-3-8-18-13(16-17-15(18)22-10-14(19)20)9-21-12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OCJBLDIPLMQODL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
319.099062
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H17N3O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
319.37878
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)OCC2=NN=C(N2CC=C)SCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)OCC2=NN=C(N2CC=C)SCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
319.099062
22
0
0
0
0
0
0
0
1
1