1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride

C11H12ClN3O — CID 16682208

IUPAC1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride
SMILESCc1ccc(C(=O)Cn2cncn2)cc1.Cl
InChIInChI=1S/C11H11N3O.ClH/c1-9-2-4-10(5-3-9)11(15)6-14-8-12-7-13-14;/h2-5,7-8H,6H2,1H3;1H
InChIKeyZFSKFHISGUHRNA-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.89
Rot. Bonds3

About 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride

1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride (PubChem CID 16682208) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride
PubChem CID16682208
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride
SMILESCc1ccc(C(=O)Cn2cncn2)cc1.Cl
InChIInChI=1S/C11H11N3O.ClH/c1-9-2-4-10(5-3-9)11(15)6-14-8-12-7-13-14;/h2-5,7-8H,6H2,1H3;1H
InChIKeyZFSKFHISGUHRNA-UHFFFAOYSA-N
XLogP1.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride?
The IUPAC name of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride (CID 16682208) is 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride is Cc1ccc(C(=O)Cn2cncn2)cc1.Cl.
What is the InChIKey of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride?
The InChIKey is ZFSKFHISGUHRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O.ClH/c1-9-2-4-10(5-3-9)11(15)6-14-8-12-7-13-14;/h2-5,7-8H,6H2,1H3;1H.
What are the key properties of 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride?
1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride has a molecular weight of 237.69 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(1,2,4-triazol-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 16682208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).