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

C6H9N3O2 — CID 3159018

IUPAC3-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cncn1
InChIInChI=1S/C6H9N3O2/c1-5(2-6(10)11)9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyAUBVNSHIGBWECH-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.31
Rot. Bonds3

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

3-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 3159018) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID3159018
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name3-(1,2,4-triazol-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1cncn1
InChIInChI=1S/C6H9N3O2/c1-5(2-6(10)11)9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyAUBVNSHIGBWECH-UHFFFAOYSA-N
XLogP0.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-1,2,4-triazol-1-yl)propanoic acid
CID 565945
methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
CID 13568505
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
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid
CID 19620639
2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 45075154
4-(1H-1,2,4-triazol-1-yl)butanoic acid hydrochloride
CID 53398849
3-(3-bromo-1H-1,2,4-triazol-1-yl)propanoic acid
CID 84685271
2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoic acid
CID 86208001
2-(5-bromo-1H-1,2,4-triazol-1-yl)butanoic acid
CID 86208002
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264
3-(4H-1,2,4-triazol-4-yl)propanoic acid
CID 12888410

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 3-(1,2,4-triazol-1-yl)butanoic acid (CID 3159018) is 3-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)butanoic acid is CC(CC(=O)O)n1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is AUBVNSHIGBWECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-5(2-6(10)11)9-4-7-3-8-9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of 3-(1,2,4-triazol-1-yl)butanoic acid?
3-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 155.16 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 3159018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).