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

C21H18ClF3N4O2 — CID 58011770

IUPAC2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2Cl)n(C2CC2)c1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O2/c22-17-7-2-1-6-16(17)19-27-28(20(31)29(19)15-8-9-15)12-18(30)26-11-13-4-3-5-14(10-13)21(23,24)25/h1-7,10,15H,8-9,11-12H2,(H,26,30)
InChIKeyLYLLPHGABWDJQU-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.04
Rot. Bonds6

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

2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58011770) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58011770
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccccc2Cl)n(C2CC2)c1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF3N4O2/c22-17-7-2-1-6-16(17)19-27-28(20(31)29(19)15-8-9-15)12-18(30)26-11-13-4-3-5-14(10-13)21(23,24)25/h1-7,10,15H,8-9,11-12H2,(H,26,30)
InChIKeyLYLLPHGABWDJQU-UHFFFAOYSA-N
XLogP4.04
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-naphthalen-2-ylethyl)acetamide
CID 58011803
N-benzyl-2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 58011772
2-[4-(4-chlorophenyl)-3-cyclopropyl-5-methyl-2-oxoimidazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58012243
2-[4-methyl-3-(4-methylphenyl)-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011683
2-[3-(4-chlorophenyl)-5-oxo-1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 58012006
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
ethyl 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetate
CID 58012024
2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 58011685
5-(2-chlorophenyl)-4-cyclopropyl-2-[5-(3-methylphenyl)-2-oxopentyl]-1,2,4-triazol-3-one
CID 147229860
2-[3-(4-chlorophenyl)-5-oxo-4-prop-1-enyl-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68862724
1-(2-chlorophenyl)-3-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]urea
CID 121078224
N-[(4-chloro-3-methylphenyl)methyl]-2-[4-cyclopropyl-5-oxo-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1,2,4-triazol-1-yl]acetamide
CID 156798114

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 58011770) is 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is O=C(Cn1nc(-c2ccccc2Cl)n(C2CC2)c1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is LYLLPHGABWDJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c22-17-7-2-1-6-16(17)19-27-28(20(31)29(19)15-8-9-15)12-18(30)26-11-13-4-3-5-14(10-13)21(23,24)25/h1-7,10,15H,8-9,11-12H2,(H,26,30).
What are the key properties of 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 450.85 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58011770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).