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

C19H16ClF3N4O2 — CID 58011656

IUPAC2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H16ClF3N4O2/c1-26-17(13-5-7-15(20)8-6-13)25-27(18(26)29)11-16(28)24-10-12-3-2-4-14(9-12)19(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)
InChIKeyKMQSQXMTJWITRL-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.24
Rot. Bonds5

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

2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58011656) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58011656
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Name2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H16ClF3N4O2/c1-26-17(13-5-7-15(20)8-6-13)25-27(18(26)29)11-16(28)24-10-12-3-2-4-14(9-12)19(21,22)23/h2-9H,10-11H2,1H3,(H,24,28)
InChIKeyKMQSQXMTJWITRL-UHFFFAOYSA-N
XLogP3.24
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.24
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-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 58011656) is 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is Cn1c(-c2ccc(Cl)cc2)nn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is KMQSQXMTJWITRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-26-17(13-5-7-15(20)8-6-13)25-27(18(26)29)11-16(28)24-10-12-3-2-4-14(9-12)19(21,22)23/h2-9H,10-11H2,1H3,(H,24,28).
What are the key properties of 2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 424.81 g/mol, XLogP of 3.24, 5 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-methyl-5-oxo-1,2,4-triazol-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58011656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).