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

C10H8ClN3O — CID 716472

IUPAC1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKeyZDGXDQYBMSMZLC-UHFFFAOYSA-N
MW221.65 g/mol
LogP1.81
Rot. Bonds3

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

1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 716472) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID716472
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC Name1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2
InChIKeyZDGXDQYBMSMZLC-UHFFFAOYSA-N
XLogP1.81
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chloro-phenyl)-4,4-dimethyl-2-[1,2,4]triazol-1-yl-pentan-3-one
CID 12925561
1-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 739374
1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 588080
4-(4-Chlorophenyl)-1-(1H-1,2,4-triazol-1-yl)butan-2-one
CID 139595461
1-(2,4-Dichlorophenyl)-2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethanone
CID 599556
2-(3,5-dichloro-1H-1,2,4-triazol-1-yl)-1-(4-fluorophenyl)ethanone
CID 5298758
(1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
CID 11022589
1-phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone
CID 2764809
CID 139594214
CID 139594214
4-phenyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
CID 25141500
1-p-Tolyl-2-[1,2,4]triazol-1-yl-ethanone
CID 16682208
(2Z)-1-(2,4-dichlorophenyl)-4-methyl-2-(1H-1,2,4-triazol-1-yl)pent-2-en-1-one
CID 914761

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone (CID 716472) is 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone is O=C(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is ZDGXDQYBMSMZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)10(15)5-14-7-12-6-13-14/h1-4,6-7H,5H2.
What are the key properties of 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone?
1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 221.65 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 716472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).