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

C5H8ClN3O2 — CID 70409464

IUPAC3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1cncn1
InChIInChI=1S/C5H7N3O2.ClH/c9-5(10)1-2-8-4-6-3-7-8;/h3-4H,1-2H2,(H,9,10);1H
InChIKeyPVJFHSSUVYAMFO-UHFFFAOYSA-N
MW177.59 g/mol
LogP0.17
Rot. Bonds3

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

3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride (PubChem CID 70409464) has the molecular formula C5H8ClN3O2 and a molecular weight of 177.59 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride
PubChem CID70409464
Molecular FormulaC5H8ClN3O2
Molecular Weight177.59 g/mol
Exact Mass177.03
IUPAC Name3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride
SMILESCl.O=C(O)CCn1cncn1
InChIInChI=1S/C5H7N3O2.ClH/c9-5(10)1-2-8-4-6-3-7-8;/h3-4H,1-2H2,(H,9,10);1H
InChIKeyPVJFHSSUVYAMFO-UHFFFAOYSA-N
XLogP0.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 50.17
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
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
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
3-(3-amino-1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 90484264
2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 132300826

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
The IUPAC name of 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride (CID 70409464) is 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride is Cl.O=C(O)CCn1cncn1.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
The InChIKey is PVJFHSSUVYAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2.ClH/c9-5(10)1-2-8-4-6-3-7-8;/h3-4H,1-2H2,(H,9,10);1H.
What are the key properties of 3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
3-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride has a molecular weight of 177.59 g/mol, XLogP of 0.17, 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;hydrochloride is sourced from PubChem (CID 70409464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).