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

C6H10ClN3O2 — CID 53398849

IUPAC4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCn1cncn1
InChIInChI=1S/C6H9N3O2.ClH/c10-6(11)2-1-3-9-5-7-4-8-9;/h4-5H,1-3H2,(H,10,11);1H
InChIKeyUHLFJHYFXFEWJW-UHFFFAOYSA-N
MW191.62 g/mol
LogP0.56
Rot. Bonds4

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

4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride (PubChem CID 53398849) has the molecular formula C6H10ClN3O2 and a molecular weight of 191.62 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride
PubChem CID53398849
Molecular FormulaC6H10ClN3O2
Molecular Weight191.62 g/mol
Exact Mass191.05
IUPAC Name4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride
SMILESCl.O=C(O)CCCn1cncn1
InChIInChI=1S/C6H9N3O2.ClH/c10-6(11)2-1-3-9-5-7-4-8-9;/h4-5H,1-3H2,(H,10,11);1H
InChIKeyUHLFJHYFXFEWJW-UHFFFAOYSA-N
XLogP0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.62
LogP ≤ 50.56
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;hydrochloride?
The IUPAC name of 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride (CID 53398849) is 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride is Cl.O=C(O)CCCn1cncn1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride?
The InChIKey is UHLFJHYFXFEWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.ClH/c10-6(11)2-1-3-9-5-7-4-8-9;/h4-5H,1-3H2,(H,10,11);1H.
What are the key properties of 4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride?
4-(1,2,4-triazol-1-yl)butanoic acid;hydrochloride has a molecular weight of 191.62 g/mol, XLogP of 0.56, 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;hydrochloride is sourced from PubChem (CID 53398849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).