5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid

C8H13N3O2 — CID 90351230

IUPAC5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)CCc1nc(C(=O)O)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(2)3-4-6-9-7(8(12)13)11-10-6/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyVCOANUMXYFMVEM-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.09
Rot. Bonds4

About 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid

5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 90351230) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID90351230
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)CCc1nc(C(=O)O)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-5(2)3-4-6-9-7(8(12)13)11-10-6/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11)
InChIKeyVCOANUMXYFMVEM-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-(3-methylbutyl)-1H-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 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid (CID 90351230) is 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid is CC(C)CCc1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is VCOANUMXYFMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)3-4-6-9-7(8(12)13)11-10-6/h5H,3-4H2,1-2H3,(H,12,13)(H,9,10,11).
What are the key properties of 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid?
5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutyl)-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 90351230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).