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

C7H11N3O2 — CID 62268225

IUPAC3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)n1cnnc1
InChIInChI=1S/C7H11N3O2/c1-5(2)6(7(11)12)10-3-8-9-4-10/h3-6H,1-2H3,(H,11,12)
InChIKeyLIBDYKLLDZPIMB-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.56
Rot. Bonds3

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

3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid (PubChem CID 62268225) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid
PubChem CID62268225
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)n1cnnc1
InChIInChI=1S/C7H11N3O2/c1-5(2)6(7(11)12)10-3-8-9-4-10/h3-6H,1-2H3,(H,11,12)
InChIKeyLIBDYKLLDZPIMB-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid (CID 62268225) is 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid is CC(C)C(C(=O)O)n1cnnc1.
What is the InChIKey of 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is LIBDYKLLDZPIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)6(7(11)12)10-3-8-9-4-10/h3-6H,1-2H3,(H,11,12).
What are the key properties of 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid?
3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 62268225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).