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

C6H9N3O2 — CID 3157456

IUPAC4-(1,2,4-triazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1cncn1
InChIInChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChIKeyCHXJINAQOAKBSQ-UHFFFAOYSA-N
MW155.16 g/mol
LogP0.14
Rot. Bonds4

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

4-(1,2,4-triazol-1-yl)butanoic acid (PubChem CID 3157456) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)butanoic acid
PubChem CID3157456
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name4-(1,2,4-triazol-1-yl)butanoic acid
SMILESO=C(O)CCCn1cncn1
InChIInChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11)
InChIKeyCHXJINAQOAKBSQ-UHFFFAOYSA-N
XLogP0.14
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of 4-(1,2,4-triazol-1-yl)butanoic acid (CID 3157456) is 4-(1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)butanoic acid is O=C(O)CCCn1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is CHXJINAQOAKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c10-6(11)2-1-3-9-5-7-4-8-9/h4-5H,1-3H2,(H,10,11).
What are the key properties of 4-(1,2,4-triazol-1-yl)butanoic acid?
4-(1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 155.16 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 3157456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).