2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid

C7H9N3O2 — CID 84652603

IUPAC2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CC1CC1
InChIInChI=1S/C7H9N3O2/c11-7(12)6-8-4-9-10(6)3-5-1-2-5/h4-5H,1-3H2,(H,11,12)
InChIKeyYQGHJLUOUXGEFW-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.39
Rot. Bonds3

About 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid

2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid (PubChem CID 84652603) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid
PubChem CID84652603
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid
SMILESO=C(O)c1ncnn1CC1CC1
InChIInChI=1S/C7H9N3O2/c11-7(12)6-8-4-9-10(6)3-5-1-2-5/h4-5H,1-3H2,(H,11,12)
InChIKeyYQGHJLUOUXGEFW-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(cyclopropylmethyl)-1,2,4-triazole-3-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 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid (CID 84652603) is 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid is O=C(O)c1ncnn1CC1CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid?
The InChIKey is YQGHJLUOUXGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c11-7(12)6-8-4-9-10(6)3-5-1-2-5/h4-5H,1-3H2,(H,11,12).
What are the key properties of 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid?
2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid has a molecular weight of 167.17 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 84652603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).