4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

C17H13ClF3N3O — CID 5188117

IUPAC4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H13ClF3N3O/c1-11-22-23(10-12-4-2-5-13(8-12)17(19,20)21)16(25)24(11)15-7-3-6-14(18)9-15/h2-9H,10H2,1H3
InChIKeyQDTUEQBFPFYANC-UHFFFAOYSA-N
MW367.76 g/mol
LogP4.06
Rot. Bonds3

About 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one

4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (PubChem CID 5188117) has the molecular formula C17H13ClF3N3O and a molecular weight of 367.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
PubChem CID5188117
Molecular FormulaC17H13ClF3N3O
Molecular Weight367.76 g/mol
Exact Mass367.07
IUPAC Name4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1cccc(Cl)c1
InChIInChI=1S/C17H13ClF3N3O/c1-11-22-23(10-12-4-2-5-13(8-12)17(19,20)21)16(25)24(11)15-7-3-6-14(18)9-15/h2-9H,10H2,1H3
InChIKeyQDTUEQBFPFYANC-UHFFFAOYSA-N
XLogP4.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-one
CID 3772206
2-[(4-chlorophenyl)methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-one
CID 1482006
4-chloro-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129453025
4-iodo-3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 79785518
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17183398
2,4-dichloro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392895
6-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 8699136
2-[3-(4-chlorophenyl)-5-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
CID 58012255
3,7-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666093
3,5-dibromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 114692714
1-(bromomethyl)-3-(trifluoromethyl)benzene;8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 87302446
5-chloro-4-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 117232554

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one (CID 5188117) is 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
The InChIKey is QDTUEQBFPFYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O/c1-11-22-23(10-12-4-2-5-13(8-12)17(19,20)21)16(25)24(11)15-7-3-6-14(18)9-15/h2-9H,10H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one?
4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one has a molecular weight of 367.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-5-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 5188117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).