6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one

C15H13F3N4O — CID 72911026

IUPAC6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)cc(-c3nc(C)nn3CC(F)(F)F)c2c1
InChIInChI=1S/C15H13F3N4O/c1-8-3-4-12-10(5-8)11(6-13(23)20-12)14-19-9(2)21-22(14)7-15(16,17)18/h3-6H,7H2,1-2H3,(H,20,23)
InChIKeyMBCAJVAWQQUOMD-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.97
Rot. Bonds2

About 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one

6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one (PubChem CID 72911026) has the molecular formula C15H13F3N4O and a molecular weight of 322.29 g/mol. Its IUPAC name is 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one
PubChem CID72911026
Molecular FormulaC15H13F3N4O
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Name6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)cc(-c3nc(C)nn3CC(F)(F)F)c2c1
InChIInChI=1S/C15H13F3N4O/c1-8-3-4-12-10(5-8)11(6-13(23)20-12)14-19-9(2)21-22(14)7-15(16,17)18/h3-6H,7H2,1-2H3,(H,20,23)
InChIKeyMBCAJVAWQQUOMD-UHFFFAOYSA-N
XLogP2.97
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one with MolForge

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Related Compounds

3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345804
3-[5-(2-cyclohexylethyl)-4-cyclopropyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345862
3-[5-(2-cyclohexylethyl)-4-(2,2-difluorocyclopropyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121345920
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346173
N-(2,4-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995142
N-(2,4-Dimethylphenyl)-5-methyl-7-[4-(propan-2-YL)phenyl]-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416453
3-[4-cyclopropyl-5-(3-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 121346049
3-[4-cyclobutyl-5-(2-cyclohexylethyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 127032960
2-(3,5-Diphenyl-[1,2,4]triazol-1-yl)-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 995138
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]acetamide
CID 145979659
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 2526633
N-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]acetamide
CID 71934501

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one?
The IUPAC name of 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one (CID 72911026) is 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)cc(-c3nc(C)nn3CC(F)(F)F)c2c1.
What is the InChIKey of 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one?
The InChIKey is MBCAJVAWQQUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O/c1-8-3-4-12-10(5-8)11(6-13(23)20-12)14-19-9(2)21-22(14)7-15(16,17)18/h3-6H,7H2,1-2H3,(H,20,23).
What are the key properties of 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one?
6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one has a molecular weight of 322.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1H-quinolin-2-one is sourced from PubChem (CID 72911026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).