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

C7H11N3O2 — CID 54323412

IUPAC2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(CCn1cncn1)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-6(7(11)12)2-3-10-5-8-4-9-10/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeySTFUHRYIGBGVGM-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.39
Rot. Bonds4

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

2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 54323412) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID54323412
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(CCn1cncn1)C(=O)O
InChIInChI=1S/C7H11N3O2/c1-6(7(11)12)2-3-10-5-8-4-9-10/h4-6H,2-3H2,1H3,(H,11,12)
InChIKeySTFUHRYIGBGVGM-UHFFFAOYSA-N
XLogP0.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,2,4]Triazol-1-yl-butyric acid
CID 3159018
3-methyl-2-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 18071754
4-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 3157456
4-(1H-1,2,4-triazol-1-yl)butanoic acid hydrochloride
CID 53398849
4H-1,2,4-Triazole-4-butanoic acid
CID 12888413
4-(1H-Tetrazol-1-yl)butanoic acid
CID 22996543
4-(3-nitro-1H-1,2,4-triazol-1-yl)butanoic acid
CID 1263634
2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 3162906
Ethyl 4-(1,2,4-triazol-1-yl)butyrate
CID 11745279
2-Fluoro-2-methyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84654540
2,2-difluoro-4-(1H-1,2,4-triazol-1-yl)butanoic acid
CID 165972775
2-Methyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 65601384

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid (CID 54323412) is 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid is CC(CCn1cncn1)C(=O)O.
What is the InChIKey of 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is STFUHRYIGBGVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-6(7(11)12)2-3-10-5-8-4-9-10/h4-6H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid?
2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 54323412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).