3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid

C12H21N3O2 — CID 62935076

IUPAC3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCCCn1c(C)nnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-6-15-9(2)13-14-10(15)7-12(3,4)8-11(16)17/h5-8H2,1-4H3,(H,16,17)
InChIKeyXSEFBVUVKYILCZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.04
Rot. Bonds6

About 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid

3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 62935076) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID62935076
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCCCn1c(C)nnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C12H21N3O2/c1-5-6-15-9(2)13-14-10(15)7-12(3,4)8-11(16)17/h5-8H2,1-4H3,(H,16,17)
InChIKeyXSEFBVUVKYILCZ-UHFFFAOYSA-N
XLogP2.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic 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 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid (CID 62935076) is 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid is CCCn1c(C)nnc1CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is XSEFBVUVKYILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-6-15-9(2)13-14-10(15)7-12(3,4)8-11(16)17/h5-8H2,1-4H3,(H,16,17).
What are the key properties of 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid?
3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 239.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(5-methyl-4-propyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 62935076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).