1-(2-methylbutyl)triazole-4-carboxylic acid

C8H13N3O2 — CID 62103315

IUPAC1-(2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C8H13N3O2/c1-3-6(2)4-11-5-7(8(12)13)9-10-11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyRMFNVIYAGUYIBN-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.02
Rot. Bonds4

About 1-(2-methylbutyl)triazole-4-carboxylic acid

1-(2-methylbutyl)triazole-4-carboxylic acid (PubChem CID 62103315) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(2-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylbutyl)triazole-4-carboxylic acid
PubChem CID62103315
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-(2-methylbutyl)triazole-4-carboxylic acid
SMILESCCC(C)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C8H13N3O2/c1-3-6(2)4-11-5-7(8(12)13)9-10-11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyRMFNVIYAGUYIBN-UHFFFAOYSA-N
XLogP1.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-methylbutyl)triazole-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-(2-ethylhexyl)triazole-4-carboxylic acid
CID 62060083
1-(2-pyrrolidin-1-ylpropyl)triazole-4-carboxylic acid
CID 102549144
1-[2-(azepan-1-yl)propyl]triazole-4-carboxylic acid
CID 102549148
1-(2-morpholin-4-ylpropyl)triazole-4-carboxylic acid
CID 102549146
1-[2-(pentan-3-ylamino)ethyl]triazole-4-carboxylic acid
CID 103231103
1-(2-methylbutyl)triazol-4-amine
CID 79531086
1-(3-butoxy-2-hydroxypropyl)triazole-4-carboxylic acid
CID 107264347
2-methyl-1-[1-(2-methylpropyl)triazol-4-yl]propan-1-one
CID 130383213
1-[2-[[3-(butan-2-ylamino)-3-oxopropyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288710
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxylic acid
CID 56771392
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylbutyl)triazole-4-carboxylic acid (CID 62103315) is 1-(2-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylbutyl)triazole-4-carboxylic acid is CCC(C)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is RMFNVIYAGUYIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-6(2)4-11-5-7(8(12)13)9-10-11/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 1-(2-methylbutyl)triazole-4-carboxylic acid?
1-(2-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 62103315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).