1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone

C17H13ClF2N4O2 — CID 147574282

IUPAC1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1C(=O)Cn1cncn1
InChIInChI=1S/C17H13ClF2N4O2/c1-17(19,20)14-6-16(26-12-4-2-11(18)3-5-12)22-7-13(14)15(25)8-24-10-21-9-23-24/h2-7,9-10H,8H2,1H3
InChIKeyFVDSCMJVGWHVFY-UHFFFAOYSA-N
MW378.77 g/mol
LogP4.11
Rot. Bonds6

About 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone

1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 147574282) has the molecular formula C17H13ClF2N4O2 and a molecular weight of 378.77 g/mol. Its IUPAC name is 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID147574282
Molecular FormulaC17H13ClF2N4O2
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1C(=O)Cn1cncn1
InChIInChI=1S/C17H13ClF2N4O2/c1-17(19,20)14-6-16(26-12-4-2-11(18)3-5-12)22-7-13(14)15(25)8-24-10-21-9-23-24/h2-7,9-10H,8H2,1H3
InChIKeyFVDSCMJVGWHVFY-UHFFFAOYSA-N
XLogP4.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone (CID 147574282) is 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is CC(F)(F)c1cc(Oc2ccc(Cl)cc2)ncc1C(=O)Cn1cncn1.
What is the InChIKey of 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is FVDSCMJVGWHVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4O2/c1-17(19,20)14-6-16(26-12-4-2-11(18)3-5-12)22-7-13(14)15(25)8-24-10-21-9-23-24/h2-7,9-10H,8H2,1H3.
What are the key properties of 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 378.77 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenoxy)-4-(1,1-difluoroethyl)-3-pyridinyl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 147574282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).