2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide

C25H22ClFN4O2 — CID 58011671

IUPAC2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1ccccc1
InChIInChI=1S/C25H22ClFN4O2/c26-21-12-10-19(11-13-21)24-29-31(17-23(32)28-15-14-18-6-2-1-3-7-18)25(33)30(24)16-20-8-4-5-9-22(20)27/h1-13H,14-17H2,(H,28,32)
InChIKeyVGKGHKVAIAFWFG-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.91
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide

2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 58011671) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID58011671
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1ccccc1
InChIInChI=1S/C25H22ClFN4O2/c26-21-12-10-19(11-13-21)24-29-31(17-23(32)28-15-14-18-6-2-1-3-7-18)25(33)30(24)16-20-8-4-5-9-22(20)27/h1-13H,14-17H2,(H,28,32)
InChIKeyVGKGHKVAIAFWFG-UHFFFAOYSA-N
XLogP3.91
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide (CID 58011671) is 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is VGKGHKVAIAFWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c26-21-12-10-19(11-13-21)24-29-31(17-23(32)28-15-14-18-6-2-1-3-7-18)25(33)30(24)16-20-8-4-5-9-22(20)27/h1-13H,14-17H2,(H,28,32).
What are the key properties of 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide?
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 464.93 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 58011671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).