1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid

C13H12ClN3O2 — CID 43142139

IUPAC1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C13H12ClN3O2/c1-7-9(14)3-2-4-10(7)17-12(8-5-6-8)11(13(18)19)15-16-17/h2-4,8H,5-6H2,1H3,(H,18,19)
InChIKeyDBPIPWOLNANJSM-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.80
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid

1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid (PubChem CID 43142139) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
PubChem CID43142139
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C13H12ClN3O2/c1-7-9(14)3-2-4-10(7)17-12(8-5-6-8)11(13(18)19)15-16-17/h2-4,8H,5-6H2,1H3,(H,18,19)
InChIKeyDBPIPWOLNANJSM-UHFFFAOYSA-N
XLogP2.80
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid (CID 43142139) is 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid is Cc1c(Cl)cccc1-n1nnc(C(=O)O)c1C1CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid?
The InChIKey is DBPIPWOLNANJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-9(14)3-2-4-10(7)17-12(8-5-6-8)11(13(18)19)15-16-17/h2-4,8H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid?
1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid has a molecular weight of 277.71 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-5-cyclopropyltriazole-4-carboxylic acid is sourced from PubChem (CID 43142139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).