5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one

C29H24ClFN4O2 — CID 160844188

IUPAC5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12
InChIInChI=1S/C29H24ClFN4O2/c1-19(27-25-8-4-2-6-20(25)14-15-32-27)16-24(36)18-35-29(37)34(17-22-7-3-5-9-26(22)31)28(33-35)21-10-12-23(30)13-11-21/h2-15,19H,16-18H2,1H3
InChIKeySIKSAYISMZMNMZ-UHFFFAOYSA-N
MW514.99 g/mol
LogP5.86
Rot. Bonds8

About 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one

5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one (PubChem CID 160844188) has the molecular formula C29H24ClFN4O2 and a molecular weight of 514.99 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
PubChem CID160844188
Molecular FormulaC29H24ClFN4O2
Molecular Weight514.99 g/mol
Exact Mass514.16
IUPAC Name5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one
SMILESCC(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12
InChIInChI=1S/C29H24ClFN4O2/c1-19(27-25-8-4-2-6-20(25)14-15-32-27)16-24(36)18-35-29(37)34(17-22-7-3-5-9-26(22)31)28(33-35)21-10-12-23(30)13-11-21/h2-15,19H,16-18H2,1H3
InChIKeySIKSAYISMZMNMZ-UHFFFAOYSA-N
XLogP5.86
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.99
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one (CID 160844188) is 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one is CC(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1nccc2ccccc12.
What is the InChIKey of 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
The InChIKey is SIKSAYISMZMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O2/c1-19(27-25-8-4-2-6-20(25)14-15-32-27)16-24(36)18-35-29(37)34(17-22-7-3-5-9-26(22)31)28(33-35)21-10-12-23(30)13-11-21/h2-15,19H,16-18H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one?
5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one has a molecular weight of 514.99 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-2-(4-isoquinolin-1-yl-2-oxopentyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 160844188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).