2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine

C17H15F3N4O — CID 130309826

IUPAC2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine
SMILESCc1cccc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)n1
InChIInChI=1S/C17H15F3N4O/c1-11-4-3-5-16(21-11)25-10-12-9-24(23-22-12)13-6-7-15(18)14(8-13)17(2,19)20/h3-9H,10H2,1-2H3
InChIKeyZKNAPYUAWJYOGP-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.80
Rot. Bonds5

About 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine

2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine (PubChem CID 130309826) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine.

Molecular Properties

Compound Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine
PubChem CID130309826
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine
SMILESCc1cccc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)n1
InChIInChI=1S/C17H15F3N4O/c1-11-4-3-5-16(21-11)25-10-12-9-24(23-22-12)13-6-7-15(18)14(8-13)17(2,19)20/h3-9H,10H2,1-2H3
InChIKeyZKNAPYUAWJYOGP-UHFFFAOYSA-N
XLogP3.80
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine?
The IUPAC name of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine (CID 130309826) is 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine.
What is the SMILES notation for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine?
The canonical SMILES for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine is Cc1cccc(OCc2cn(-c3ccc(F)c(C(C)(F)F)c3)nn2)n1.
What is the InChIKey of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine?
The InChIKey is ZKNAPYUAWJYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-11-4-3-5-16(21-11)25-10-12-9-24(23-22-12)13-6-7-15(18)14(8-13)17(2,19)20/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine?
2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine has a molecular weight of 348.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1,1-difluoroethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-6-methylpyridine is sourced from PubChem (CID 130309826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).