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

C13H14ClN3O2 — CID 53193060

IUPAC1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)12-11(13(18)19)15-16-17(12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyLEPNQIQYTYZYJI-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.80
Rot. Bonds4

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

1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 53193060) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID53193060
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3O2/c1-8(2)12-11(13(18)19)15-16-17(12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyLEPNQIQYTYZYJI-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 53193060) is 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is LEPNQIQYTYZYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8(2)12-11(13(18)19)15-16-17(12)7-9-3-5-10(14)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 279.73 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 53193060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).