4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid

C13H23N3O2 — CID 55156730

IUPAC4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
SMILESCn1nc(C(C)(C)C)nc1CC(C)(C)CC(=O)O
InChIInChI=1S/C13H23N3O2/c1-12(2,3)11-14-9(16(6)15-11)7-13(4,5)8-10(17)18/h7-8H2,1-6H3,(H,17,18)
InChIKeyPRDFQBCNOVTQBB-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.16
Rot. Bonds4

About 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid

4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid (PubChem CID 55156730) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
PubChem CID55156730
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid
SMILESCn1nc(C(C)(C)C)nc1CC(C)(C)CC(=O)O
InChIInChI=1S/C13H23N3O2/c1-12(2,3)11-14-9(16(6)15-11)7-13(4,5)8-10(17)18/h7-8H2,1-6H3,(H,17,18)
InChIKeyPRDFQBCNOVTQBB-UHFFFAOYSA-N
XLogP2.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic 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 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid (CID 55156730) is 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid is Cn1nc(C(C)(C)C)nc1CC(C)(C)CC(=O)O.
What is the InChIKey of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
The InChIKey is PRDFQBCNOVTQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2,3)11-14-9(16(6)15-11)7-13(4,5)8-10(17)18/h7-8H2,1-6H3,(H,17,18).
What are the key properties of 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid?
4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid has a molecular weight of 253.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 55156730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).