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

C7H11N3O2 — CID 62692605

IUPAC4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1cnnc1CCCC(=O)O
InChIInChI=1S/C7H11N3O2/c1-10-5-8-9-6(10)3-2-4-7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyRYAIYMXCQWJRFW-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.22
Rot. Bonds4

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

4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid (PubChem CID 62692605) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid
PubChem CID62692605
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid
SMILESCn1cnnc1CCCC(=O)O
InChIInChI=1S/C7H11N3O2/c1-10-5-8-9-6(10)3-2-4-7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyRYAIYMXCQWJRFW-UHFFFAOYSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid?
The IUPAC name of 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid (CID 62692605) is 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid?
The canonical SMILES for 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid is Cn1cnnc1CCCC(=O)O.
What is the InChIKey of 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid?
The InChIKey is RYAIYMXCQWJRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-10-5-8-9-6(10)3-2-4-7(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid?
4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,2,4-triazol-3-yl)butanoic acid is sourced from PubChem (CID 62692605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).