1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one

C23H24F2N4O — CID 167763709

IUPAC1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1nc(-c2ccccc2C(F)F)nn1-c1ccccc1
InChIInChI=1S/C23H24F2N4O/c24-22(25)18-12-7-8-13-19(18)23-26-20(29(27-23)17-10-4-3-5-11-17)16-28-15-9-2-1-6-14-21(28)30/h3-5,7-8,10-13,22H,1-2,6,9,14-16H2
InChIKeyOXYRJVLNKYXDMH-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.16
Rot. Bonds5

About 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one

1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one (PubChem CID 167763709) has the molecular formula C23H24F2N4O and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one
PubChem CID167763709
Molecular FormulaC23H24F2N4O
Molecular Weight410.47 g/mol
Exact Mass410.19
IUPAC Name1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one
SMILESO=C1CCCCCCN1Cc1nc(-c2ccccc2C(F)F)nn1-c1ccccc1
InChIInChI=1S/C23H24F2N4O/c24-22(25)18-12-7-8-13-19(18)23-26-20(29(27-23)17-10-4-3-5-11-17)16-28-15-9-2-1-6-14-21(28)30/h3-5,7-8,10-13,22H,1-2,6,9,14-16H2
InChIKeyOXYRJVLNKYXDMH-UHFFFAOYSA-N
XLogP5.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one?
The IUPAC name of 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one (CID 167763709) is 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one?
The canonical SMILES for 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one is O=C1CCCCCCN1Cc1nc(-c2ccccc2C(F)F)nn1-c1ccccc1.
What is the InChIKey of 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one?
The InChIKey is OXYRJVLNKYXDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O/c24-22(25)18-12-7-8-13-19(18)23-26-20(29(27-23)17-10-4-3-5-11-17)16-28-15-9-2-1-6-14-21(28)30/h3-5,7-8,10-13,22H,1-2,6,9,14-16H2.
What are the key properties of 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one?
1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one has a molecular weight of 410.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-(difluoromethyl)phenyl]-2-phenyl-1,2,4-triazol-3-yl]methyl]azocan-2-one is sourced from PubChem (CID 167763709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).