1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone

C10H8ClN3O — CID 19817167

IUPAC1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O/c11-8-3-1-7(2-4-8)9(15)5-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14)
InChIKeyCZAQYJKISAPDIB-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.88
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone

1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone (PubChem CID 19817167) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone
PubChem CID19817167
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone
SMILESO=C(Cc1ncn[nH]1)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O/c11-8-3-1-7(2-4-8)9(15)5-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14)
InChIKeyCZAQYJKISAPDIB-UHFFFAOYSA-N
XLogP1.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone (CID 19817167) is 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone is O=C(Cc1ncn[nH]1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone?
The InChIKey is CZAQYJKISAPDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-8-3-1-7(2-4-8)9(15)5-10-12-6-13-14-10/h1-4,6H,5H2,(H,12,13,14).
What are the key properties of 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone?
1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone has a molecular weight of 221.65 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-5-yl)ethanone is sourced from PubChem (CID 19817167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).