5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile

C12H11ClN4O2 — CID 82210297

IUPAC5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CC(O)CO)c1-c1ccccc1Cl
InChIInChI=1S/C12H11ClN4O2/c13-10-4-2-1-3-9(10)12-11(5-14)15-16-17(12)6-8(19)7-18/h1-4,8,18-19H,6-7H2
InChIKeyMDPVPQLEXYCKTI-UHFFFAOYSA-N
MW278.70 g/mol
LogP0.82
Rot. Bonds4

About 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile

5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile (PubChem CID 82210297) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile
PubChem CID82210297
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(CC(O)CO)c1-c1ccccc1Cl
InChIInChI=1S/C12H11ClN4O2/c13-10-4-2-1-3-9(10)12-11(5-14)15-16-17(12)6-8(19)7-18/h1-4,8,18-19H,6-7H2
InChIKeyMDPVPQLEXYCKTI-UHFFFAOYSA-N
XLogP0.82
TPSA94.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-1-(cyanomethyl)triazole-4-carbonitrile
CID 82206523
5-(2-chlorophenyl)-1-prop-2-enyltriazole-4-carbonitrile
CID 82204604
5-(2-chlorophenyl)-1-[(2-methylphenyl)methyl]triazole-4-carbonitrile
CID 94943608
5-(2-chlorophenyl)-1-heptyltriazole-4-carbonitrile
CID 82208078
5-(2-chlorophenyl)-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 94935754
5-(2-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbonitrile
CID 82199162
3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264
5-(2-chlorophenyl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82198010
5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carbonitrile
CID 82203530
5-(4-chlorophenyl)-1-(2-methylpropyl)triazole-4-carbonitrile
CID 82208681
3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
CID 82210298
1-(2,3-dihydroxypropyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 82210196

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile (CID 82210297) is 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile is N#Cc1nnn(CC(O)CO)c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile?
The InChIKey is MDPVPQLEXYCKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-10-4-2-1-3-9(10)12-11(5-14)15-16-17(12)6-8(19)7-18/h1-4,8,18-19H,6-7H2.
What are the key properties of 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile?
5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile has a molecular weight of 278.70 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,3-dihydroxypropyl)triazole-4-carbonitrile is sourced from PubChem (CID 82210297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).