1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one

C15H16F2N4O — CID 72941389

IUPAC1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1ncnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2N4O/c16-12-6-5-11(8-13(12)17)21-14(18-10-19-21)9-20-7-3-1-2-4-15(20)22/h5-6,8,10H,1-4,7,9H2
InChIKeyLOYIHGWIMAPZON-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.45
Rot. Bonds3

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

1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one (PubChem CID 72941389) has the molecular formula C15H16F2N4O and a molecular weight of 306.32 g/mol. Its IUPAC name is 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one
PubChem CID72941389
Molecular FormulaC15H16F2N4O
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one
SMILESO=C1CCCCCN1Cc1ncnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C15H16F2N4O/c16-12-6-5-11(8-13(12)17)21-14(18-10-19-21)9-20-7-3-1-2-4-15(20)22/h5-6,8,10H,1-4,7,9H2
InChIKeyLOYIHGWIMAPZON-UHFFFAOYSA-N
XLogP2.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one (CID 72941389) is 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one is O=C1CCCCCN1Cc1ncnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one?
The InChIKey is LOYIHGWIMAPZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O/c16-12-6-5-11(8-13(12)17)21-14(18-10-19-21)9-20-7-3-1-2-4-15(20)22/h5-6,8,10H,1-4,7,9H2.
What are the key properties of 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one?
1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one has a molecular weight of 306.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one is sourced from PubChem (CID 72941389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).