1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid

C13H12ClN3O2 — CID 55029564

IUPAC1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2Cl)c1C1CC1
InChIInChI=1S/C13H12ClN3O2/c14-10-4-2-1-3-9(10)7-17-12(8-5-6-8)11(13(18)19)15-16-17/h1-4,8H,5-7H2,(H,18,19)
InChIKeyJASNRHCZXITJSE-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.56
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid

1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (PubChem CID 55029564) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
PubChem CID55029564
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccccc2Cl)c1C1CC1
InChIInChI=1S/C13H12ClN3O2/c14-10-4-2-1-3-9(10)7-17-12(8-5-6-8)11(13(18)19)15-16-17/h1-4,8H,5-7H2,(H,18,19)
InChIKeyJASNRHCZXITJSE-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid 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

1-[(4-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62055610
1-[(5-chloro-2-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 103049539
5-cyclobutyl-1-[(2-methylphenyl)methyl]triazole-4-carboxylic acid
CID 82202481
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
1-[(2-bromo-5-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62054597
1-[(2-bromo-4-fluorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid
CID 62056338
1-(2-amino-2-oxoethyl)-5-cyclopropyltriazole-4-carboxylic acid
CID 62053741
5-cyclopropyl-1-ethyltriazole-4-carboxylic acid
CID 62055602
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
5-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]triazole-4-carboxylic acid
CID 62055273
[1-[(2-chlorophenyl)methyl]-5-cyclopropylpyrazol-4-yl]methanol
CID 66437255

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid (CID 55029564) is 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccccc2Cl)c1C1CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
The InChIKey is JASNRHCZXITJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-4-2-1-3-9(10)7-17-12(8-5-6-8)11(13(18)19)15-16-17/h1-4,8H,5-7H2,(H,18,19).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid?
1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-cyclopropyltriazole-4-carboxylic acid is sourced from PubChem (CID 55029564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).