3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile

C18H15ClN4O — CID 109412389

IUPAC3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nc(-c2cccc(C#N)c2)nn1CC(O)c1ccccc1Cl
InChIInChI=1S/C18H15ClN4O/c1-12-21-18(14-6-4-5-13(9-14)10-20)22-23(12)11-17(24)15-7-2-3-8-16(15)19/h2-9,17,24H,11H2,1H3
InChIKeyLSOGLNSSGSTBDK-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.51
Rot. Bonds4

About 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile

3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 109412389) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
PubChem CID109412389
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile
SMILESCc1nc(-c2cccc(C#N)c2)nn1CC(O)c1ccccc1Cl
InChIInChI=1S/C18H15ClN4O/c1-12-21-18(14-6-4-5-13(9-14)10-20)22-23(12)11-17(24)15-7-2-3-8-16(15)19/h2-9,17,24H,11H2,1H3
InChIKeyLSOGLNSSGSTBDK-UHFFFAOYSA-N
XLogP3.51
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-cyanophenyl)-5-methyl-1,2,4-triazol-1-yl]-N-phenylpropanamide
CID 84590718
1-(2-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanol
CID 82087522
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 60896465
3-[2-(2-chlorophenyl)-2-hydroxyethoxy]benzonitrile
CID 109414638
2-(4-chloro-5-methylpyrazol-1-yl)-1-(2-chlorophenyl)ethanol
CID 109411972
2-[(2R)-2-(2-chlorophenyl)-2-hydroxyethyl]-5,6-diphenyl-1,2,4-triazin-3-one
CID 94387276
3-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]benzonitrile
CID 11231077
(1R)-1-(2-chlorophenyl)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethanol
CID 95307790
1-(2-chlorophenyl)-2-(2-methylbenzimidazol-1-yl)ethanol
CID 47276894
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596
4-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-3-fluorobenzonitrile
CID 79002808
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
CID 43181376

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile (CID 109412389) is 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile is Cc1nc(-c2cccc(C#N)c2)nn1CC(O)c1ccccc1Cl.
What is the InChIKey of 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is LSOGLNSSGSTBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-12-21-18(14-6-4-5-13(9-14)10-20)22-23(12)11-17(24)15-7-2-3-8-16(15)19/h2-9,17,24H,11H2,1H3.
What are the key properties of 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile?
3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-chlorophenyl)-2-hydroxyethyl]-5-methyl-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 109412389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).