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

C5H7N3O2 — CID 565945

IUPAC3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cncn1
InChIInChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)
InChIKeyKIJGYTNIFKJHJQ-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.25
Rot. Bonds3

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

3-(1,2,4-triazol-1-yl)propanoic acid (PubChem CID 565945) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)propanoic acid
PubChem CID565945
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name3-(1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cncn1
InChIInChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)
InChIKeyKIJGYTNIFKJHJQ-UHFFFAOYSA-N
XLogP-0.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,4-Triazole-1-acetic acid
CID 1810180
2-Hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84650507
3-(1H-1,2,3,4-tetrazol-1-yl)propanoic acid
CID 1273034
Triazole pyruvic acid
CID 138394751
methyl 3-(1H-1,2,4-triazol-1-yl)propanoate
CID 13568505
3-[1,2,4]Triazol-1-yl-butyric acid
CID 3159018
2-(1-methyl-1H-1,2,4-triazol-3-yl)acetic acid
CID 70700275
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
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
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(1,2,4-triazol-1-yl)propanoic acid (CID 565945) is 3-(1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)propanoic acid is O=C(O)CCn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is KIJGYTNIFKJHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10).
What are the key properties of 3-(1,2,4-triazol-1-yl)propanoic acid?
3-(1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 141.13 g/mol, XLogP of -0.25, 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)propanoic acid is sourced from PubChem (CID 565945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).