86102
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2.866
2.732
5.232
6.2266
5.5685
3.732
3.732
3.732
4.732
3.732
2.732
4.732
2.866
2.866
4.8253
2
3.732
6.4345
2
3.732
2.866
3.9441
4.3426
5.3147
4.6244
4.352
3.732
3.112
2.732
2.112
2.732
4.732
5.352
4.732
2.654
2.2554
2.422
4.2189
1.4631
4.269
7.0009
1.4631
4.269
-3.75
1.75
0.884
0.7794
-0.6987
1.75
2.75
0.75
1.75
3.75
2.75
2.75
0.25
-0.75
-0.0296
-1.25
-1.25
-0.1987
-2.25
-2.25
-2.75
0.1674
0.8577
1.962
2.3606
3.75
4.37
3.75
3.37
2.75
2.13
2.13
2.75
3.37
0.8326
0.1423
1.2131
-0.1585
-0.94
-0.94
-0.4509
-2.56
-2.56
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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
326
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B200004000000000000000000000000016000000030000000000000000001C000001E02080800000E46C19824371086081200A2022043240012000B3085801DC8000802888A2822819B108460002C800218880790C0E00F84000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)-3-pentanol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PXMNMQRDXWABCY-UHFFFAOYSA-N
Log P
XLogP3
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
307.14514
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H22ClN3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
307.81838
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
50.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
307.14514
21
1
0
1
0
0
0
0
1
1