2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide

C18H16ClFN4O2 — CID 70763537

IUPAC2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O)NCCF
InChIInChI=1S/C18H16ClFN4O2/c19-14-6-8-15(9-7-14)24-18(26)23(12-16(25)21-11-10-20)17(22-24)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)
InChIKeyKTPGASZJYRKKPT-UHFFFAOYSA-N
MW374.80 g/mol
LogP2.44
Rot. Bonds6

About 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide

2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide (PubChem CID 70763537) has the molecular formula C18H16ClFN4O2 and a molecular weight of 374.80 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide
PubChem CID70763537
Molecular FormulaC18H16ClFN4O2
Molecular Weight374.80 g/mol
Exact Mass374.09
IUPAC Name2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O)NCCF
InChIInChI=1S/C18H16ClFN4O2/c19-14-6-8-15(9-7-14)24-18(26)23(12-16(25)21-11-10-20)17(22-24)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)
InChIKeyKTPGASZJYRKKPT-UHFFFAOYSA-N
XLogP2.44
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide (CID 70763537) is 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide is O=C(Cn1c(-c2ccccc2)nn(-c2ccc(Cl)cc2)c1=O)NCCF.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide?
The InChIKey is KTPGASZJYRKKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2/c19-14-6-8-15(9-7-14)24-18(26)23(12-16(25)21-11-10-20)17(22-24)13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25).
What are the key properties of 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide?
2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide has a molecular weight of 374.80 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-1,2,4-triazol-4-yl]-N-(2-fluoroethyl)acetamide is sourced from PubChem (CID 70763537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).