1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone

C17H12ClF2N3O — CID 58191710

IUPAC1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1c(C(=O)Cc2cccc(F)c2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClF2N3O/c1-10-17(16(24)8-11-3-2-4-12(19)7-11)21-22-23(10)13-5-6-15(20)14(18)9-13/h2-7,9H,8H2,1H3
InChIKeyXELFGYBVSXQZHW-UHFFFAOYSA-N
MW347.75 g/mol
LogP3.93
Rot. Bonds4

About 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone

1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 58191710) has the molecular formula C17H12ClF2N3O and a molecular weight of 347.75 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone
PubChem CID58191710
Molecular FormulaC17H12ClF2N3O
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone
SMILESCc1c(C(=O)Cc2cccc(F)c2)nnn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H12ClF2N3O/c1-10-17(16(24)8-11-3-2-4-12(19)7-11)21-22-23(10)13-5-6-15(20)14(18)9-13/h2-7,9H,8H2,1H3
InChIKeyXELFGYBVSXQZHW-UHFFFAOYSA-N
XLogP3.93
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone (CID 58191710) is 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone is Cc1c(C(=O)Cc2cccc(F)c2)nnn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is XELFGYBVSXQZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O/c1-10-17(16(24)8-11-3-2-4-12(19)7-11)21-22-23(10)13-5-6-15(20)14(18)9-13/h2-7,9H,8H2,1H3.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone?
1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 347.75 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 58191710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).