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

C7H11N3O2 — CID 61346351

IUPAC4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nc(CCCC(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2/c1-5-8-6(10-9-5)3-2-4-7(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyLVGGJENXDUDGBU-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.52
Rot. Bonds4

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

4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 61346351) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
PubChem CID61346351
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid
SMILESCc1nc(CCCC(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2/c1-5-8-6(10-9-5)3-2-4-7(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,10)
InChIKeyLVGGJENXDUDGBU-UHFFFAOYSA-N
XLogP0.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid;hydrate
CID 75531250
5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-oxopentanoic acid
CID 58703585
3-(2-chloroethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride
CID 146155711
potassium 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 18739525
(5-methyl-1H-1,2,4-triazol-3-yl)methyl acetate
CID 127018420
2-[carboxymethyl-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]acetic acid
CID 64517900
5-methyl-3-[3-(1H-1,2,4-triazol-5-yl)propyl]-1H-1,2,4-triazole
CID 169210024
3-[5-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-3-yl]propanoic acid
CID 98016980
4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
CID 116894140
2-[2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 122561182
ethane;(5-methyl-1H-1,2,4-triazol-3-yl)methanamine
CID 144769727
3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid;hydrochloride
CID 47000616

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid (CID 61346351) is 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid is Cc1nc(CCCC(=O)O)n[nH]1.
What is the InChIKey of 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is LVGGJENXDUDGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5-8-6(10-9-5)3-2-4-7(11)12/h2-4H2,1H3,(H,11,12)(H,8,9,10).
What are the key properties of 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid?
4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 61346351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).