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

C5H8ClN3O2 — CID 45075154

IUPAC2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride
SMILESCC(C(=O)O)n1cncn1.Cl
InChIInChI=1S/C5H7N3O2.ClH/c1-4(5(9)10)8-3-6-2-7-8;/h2-4H,1H3,(H,9,10);1H
InChIKeySARYQFBPYCQDCA-UHFFFAOYSA-N
MW177.59 g/mol
LogP0.35
Rot. Bonds2

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

2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride (PubChem CID 45075154) has the molecular formula C5H8ClN3O2 and a molecular weight of 177.59 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride
PubChem CID45075154
Molecular FormulaC5H8ClN3O2
Molecular Weight177.59 g/mol
Exact Mass177.03
IUPAC Name2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride
SMILESCC(C(=O)O)n1cncn1.Cl
InChIInChI=1S/C5H7N3O2.ClH/c1-4(5(9)10)8-3-6-2-7-8;/h2-4H,1H3,(H,9,10);1H
InChIKeySARYQFBPYCQDCA-UHFFFAOYSA-N
XLogP0.35
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
The IUPAC name of 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride (CID 45075154) is 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride is CC(C(=O)O)n1cncn1.Cl.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
The InChIKey is SARYQFBPYCQDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2.ClH/c1-4(5(9)10)8-3-6-2-7-8;/h2-4H,1H3,(H,9,10);1H.
What are the key properties of 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride?
2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride has a molecular weight of 177.59 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)propanoic acid;hydrochloride is sourced from PubChem (CID 45075154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).