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

C12H14ClN3O2 — CID 134693330

IUPAC[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride
SMILESCC(=O)OC(Cn1cncn1)c1ccccc1.Cl
InChIInChI=1S/C12H13N3O2.ClH/c1-10(16)17-12(7-15-9-13-8-14-15)11-5-3-2-4-6-11;/h2-6,8-9,12H,7H2,1H3;1H
InChIKeyGWWZJOQQBYFKFC-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.00
Rot. Bonds4

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

[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride (PubChem CID 134693330) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride.

Molecular Properties

Compound Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride
PubChem CID134693330
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride
SMILESCC(=O)OC(Cn1cncn1)c1ccccc1.Cl
InChIInChI=1S/C12H13N3O2.ClH/c1-10(16)17-12(7-15-9-13-8-14-15)11-5-3-2-4-6-11;/h2-6,8-9,12H,7H2,1H3;1H
InChIKeyGWWZJOQQBYFKFC-UHFFFAOYSA-N
XLogP2.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.00
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] acetate;hydrochloride?
The IUPAC name of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride (CID 134693330) is [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride.
What is the SMILES notation for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride?
The canonical SMILES for [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride is CC(=O)OC(Cn1cncn1)c1ccccc1.Cl.
What is the InChIKey of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride?
The InChIKey is GWWZJOQQBYFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.ClH/c1-10(16)17-12(7-15-9-13-8-14-15)11-5-3-2-4-6-11;/h2-6,8-9,12H,7H2,1H3;1H.
What are the key properties of [1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride?
[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl] acetate;hydrochloride has a molecular weight of 267.72 g/mol, XLogP of 2.00, 4 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] acetate;hydrochloride is sourced from PubChem (CID 134693330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).