1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one

C16H14F2N4O — CID 72937147

IUPAC1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one
SMILESCc1nc(CCn2ccccc2=O)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C16H14F2N4O/c1-11-19-15(7-9-21-8-3-2-4-16(21)23)22(20-11)14-6-5-12(17)10-13(14)18/h2-6,8,10H,7,9H2,1H3
InChIKeyLQTSHJWLDBSWRH-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.26
Rot. Bonds4

About 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one

1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one (PubChem CID 72937147) has the molecular formula C16H14F2N4O and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one
PubChem CID72937147
Molecular FormulaC16H14F2N4O
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one
SMILESCc1nc(CCn2ccccc2=O)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C16H14F2N4O/c1-11-19-15(7-9-21-8-3-2-4-16(21)23)22(20-11)14-6-5-12(17)10-13(14)18/h2-6,8,10H,7,9H2,1H3
InChIKeyLQTSHJWLDBSWRH-UHFFFAOYSA-N
XLogP2.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one (CID 72937147) is 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one is Cc1nc(CCn2ccccc2=O)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
The InChIKey is LQTSHJWLDBSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O/c1-11-19-15(7-9-21-8-3-2-4-16(21)23)22(20-11)14-6-5-12(17)10-13(14)18/h2-6,8,10H,7,9H2,1H3.
What are the key properties of 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one?
1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one has a molecular weight of 316.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]ethyl]pyridin-2-one is sourced from PubChem (CID 72937147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).