[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride

C13H16ClN3O2 — CID 134693345

IUPAC[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride
SMILESCCC(=O)OC(Cn1cncn1)c1ccccc1.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-2-13(17)18-12(8-16-10-14-9-15-16)11-6-4-3-5-7-11;/h3-7,9-10,12H,2,8H2,1H3;1H
InChIKeyQJDMGXJGZULYHY-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.39
Rot. Bonds5

About [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride

[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride (PubChem CID 134693345) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride.

Molecular Properties

Compound Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride
PubChem CID134693345
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride
SMILESCCC(=O)OC(Cn1cncn1)c1ccccc1.Cl
InChIInChI=1S/C13H15N3O2.ClH/c1-2-13(17)18-12(8-16-10-14-9-15-16)11-6-4-3-5-7-11;/h3-7,9-10,12H,2,8H2,1H3;1H
InChIKeyQJDMGXJGZULYHY-UHFFFAOYSA-N
XLogP2.39
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride?
The IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride (CID 134693345) is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride.
What is the SMILES notation for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride?
The canonical SMILES for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride is CCC(=O)OC(Cn1cncn1)c1ccccc1.Cl.
What is the InChIKey of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride?
The InChIKey is QJDMGXJGZULYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.ClH/c1-2-13(17)18-12(8-16-10-14-9-15-16)11-6-4-3-5-7-11;/h3-7,9-10,12H,2,8H2,1H3;1H.
What are the key properties of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride?
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] propanoate;hydrochloride is sourced from PubChem (CID 134693345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).