2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone

C16H12ClFN4O — CID 58191750

IUPAC2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2cccc(Cl)c2)nnn1-c1ccc(F)nc1
InChIInChI=1S/C16H12ClFN4O/c1-10-16(14(23)8-11-3-2-4-12(17)7-11)20-21-22(10)13-5-6-15(18)19-9-13/h2-7,9H,8H2,1H3
InChIKeyKRIKNNQSRCOMPZ-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.19
Rot. Bonds4

About 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone

2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 58191750) has the molecular formula C16H12ClFN4O and a molecular weight of 330.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone
PubChem CID58191750
Molecular FormulaC16H12ClFN4O
Molecular Weight330.75 g/mol
Exact Mass330.07
IUPAC Name2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone
SMILESCc1c(C(=O)Cc2cccc(Cl)c2)nnn1-c1ccc(F)nc1
InChIInChI=1S/C16H12ClFN4O/c1-10-16(14(23)8-11-3-2-4-12(17)7-11)20-21-22(10)13-5-6-15(18)19-9-13/h2-7,9H,8H2,1H3
InChIKeyKRIKNNQSRCOMPZ-UHFFFAOYSA-N
XLogP3.19
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Aminopyridine N-oxide, 42
CID 24745950
5-chloro-N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-2-(triazol-2-yl)benzamide
CID 57389636
[1-(3-chloro-4-methylphenyl)-1H-1,2,3-triazol-4-yl](4-fluorophenyl)methanone
CID 1480015
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)ethanone
CID 45484889
1-(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)propan-1-one
CID 45484897
cyclopropyl(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)methanone
CID 45484920
N-(2-chloro-4-pyridinyl)-5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 71580233
3-(6-Chloro-3-pyridinyl)benzo[f]benzotriazole-4,9-dione
CID 156017103
[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl](4-methylphenyl)methanone
CID 1477929
[1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-4-yl][4-(4-methylpiperazino)phenyl]methanone
CID 1485783
(E)-3-(4-chlorophenyl)-1-[5-methyl-1-[8-(trifluoromethyl)-4-quinolyl]triazol-4-yl]prop-2-en-1-one
CID 11532324
(4-(5-methyl-1-(pyridin-3-yl)-1H-1,2,3-triazol-4-yl)phenyl)(phenyl)methanone
CID 45484928

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone (CID 58191750) is 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone is Cc1c(C(=O)Cc2cccc(Cl)c2)nnn1-c1ccc(F)nc1.
What is the InChIKey of 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is KRIKNNQSRCOMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O/c1-10-16(14(23)8-11-3-2-4-12(17)7-11)20-21-22(10)13-5-6-15(18)19-9-13/h2-7,9H,8H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone?
2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 330.75 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-[1-(6-fluoro-3-pyridinyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 58191750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).