1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

C25H22ClFN4O3 — CID 22332272

IUPAC1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22ClFN4O3/c1-33-21-12-5-17(13-22(21)34-2)14-23(32)31-25(28-15-16-3-10-20(27)11-4-16)29-24(30-31)18-6-8-19(26)9-7-18/h3-13H,14-15H2,1-2H3,(H,28,29,30)
InChIKeyOGMXNDKIALPOKP-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.25
Rot. Bonds8

About 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 22332272) has the molecular formula C25H22ClFN4O3 and a molecular weight of 480.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID22332272
Molecular FormulaC25H22ClFN4O3
Molecular Weight480.93 g/mol
Exact Mass480.14
IUPAC Name1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22ClFN4O3/c1-33-21-12-5-17(13-22(21)34-2)14-23(32)31-25(28-15-16-3-10-20(27)11-4-16)29-24(30-31)18-6-8-19(26)9-7-18/h3-13H,14-15H2,1-2H3,(H,28,29,30)
InChIKeyOGMXNDKIALPOKP-UHFFFAOYSA-N
XLogP5.25
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 22332272) is 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is OGMXNDKIALPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O3/c1-33-21-12-5-17(13-22(21)34-2)14-23(32)31-25(28-15-16-3-10-20(27)11-4-16)29-24(30-31)18-6-8-19(26)9-7-18/h3-13H,14-15H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 480.93 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 22332272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).