5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid

C8H13N3O2 — CID 82407288

IUPAC5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCc1nnn(CC(C)C)c1C(=O)O
InChIInChI=1S/C8H13N3O2/c1-5(2)4-11-7(8(12)13)6(3)9-10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyNRNHTMLWOJUZSC-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.94
Rot. Bonds3

About 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid

5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid (PubChem CID 82407288) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid
PubChem CID82407288
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid
SMILESCc1nnn(CC(C)C)c1C(=O)O
InChIInChI=1S/C8H13N3O2/c1-5(2)4-11-7(8(12)13)6(3)9-10-11/h5H,4H2,1-3H3,(H,12,13)
InChIKeyNRNHTMLWOJUZSC-UHFFFAOYSA-N
XLogP0.94
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-methyl-3-(2-methylpropyl)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

3-(2-methylpropyl)benzotriazole-5-carboxylic acid
CID 82784677
1-[1-(2-methylpropyl)-5-phenyltriazol-4-yl]ethanone
CID 82208841
2-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 19619900
1-(2-hydroxypropyl)-5-(1,3,5-trimethylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103119619
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296103
1-(2,3-dihydroxypropyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 79015240
5-methyl-3-(6-methyl-3-pyridinyl)triazole-4-carboxylic acid
CID 175349693
5-(3-amino-4-methoxyphenyl)-1-(2-methylpropyl)triazole-4-carboxylic acid
CID 82208546
2-amino-1-(5-methyl-3-propyltriazol-4-yl)ethanone
CID 82407715
3-[5-methyl-1-(2-methylpropyl)triazol-4-yl]propan-1-ol
CID 82208862
5,6-bis(hydroxymethyl)-1-(2-methylpropyl)triazin-4-one
CID 154147315
1-(3-amino-2-methyl-3-oxopropyl)-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645494

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid (CID 82407288) is 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid is Cc1nnn(CC(C)C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid?
The InChIKey is NRNHTMLWOJUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)4-11-7(8(12)13)6(3)9-10-11/h5H,4H2,1-3H3,(H,12,13).
What are the key properties of 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid?
5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-methylpropyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82407288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).