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

C21H20ClF3N4O3 — CID 58012218

IUPAC2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H20ClF3N4O3/c1-13(30)11-28-19(14-6-8-16(22)9-7-14)27-29(20(28)32)12-18(31)26-10-15-4-2-3-5-17(15)21(23,24)25/h2-9,13,30H,10-12H2,1H3,(H,26,31)
InChIKeyHHGYPHMIZFLLKM-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.08
Rot. Bonds7

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

2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58012218) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58012218
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C21H20ClF3N4O3/c1-13(30)11-28-19(14-6-8-16(22)9-7-14)27-29(20(28)32)12-18(31)26-10-15-4-2-3-5-17(15)21(23,24)25/h2-9,13,30H,10-12H2,1H3,(H,26,31)
InChIKeyHHGYPHMIZFLLKM-UHFFFAOYSA-N
XLogP3.08
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 58012218) is 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CC(O)Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is HHGYPHMIZFLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-13(30)11-28-19(14-6-8-16(22)9-7-14)27-29(20(28)32)12-18(31)26-10-15-4-2-3-5-17(15)21(23,24)25/h2-9,13,30H,10-12H2,1H3,(H,26,31).
What are the key properties of 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 468.86 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-(2-hydroxypropyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58012218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).