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

C10H7ClF3N3O — CID 134098147

IUPAC4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C10H7ClF3N3O/c1-16-9(18)17(8(15-16)10(12,13)14)7-5-3-2-4-6(7)11/h2-5H,1H3
InChIKeyACBOKYVOGIDMMF-UHFFFAOYSA-N
MW277.63 g/mol
LogP2.24
Rot. Bonds1

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

4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 134098147) has the molecular formula C10H7ClF3N3O and a molecular weight of 277.63 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID134098147
Molecular FormulaC10H7ClF3N3O
Molecular Weight277.63 g/mol
Exact Mass277.02
IUPAC Name4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1nc(C(F)(F)F)n(-c2ccccc2Cl)c1=O
InChIInChI=1S/C10H7ClF3N3O/c1-16-9(18)17(8(15-16)10(12,13)14)7-5-3-2-4-6(7)11/h2-5H,1H3
InChIKeyACBOKYVOGIDMMF-UHFFFAOYSA-N
XLogP2.24
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 134098147) is 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1nc(C(F)(F)F)n(-c2ccccc2Cl)c1=O.
What is the InChIKey of 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is ACBOKYVOGIDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O/c1-16-9(18)17(8(15-16)10(12,13)14)7-5-3-2-4-6(7)11/h2-5H,1H3.
What are the key properties of 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 277.63 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 134098147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).