2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C11H9ClF3N3O — CID 14501779

IUPAC2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C11H9ClF3N3O/c1-5-3-9(8(13)4-7(5)12)18-11(19)17(10(14)15)6(2)16-18/h3-4,10H,1-2H3
InChIKeyZLLXBSVCPPRJBF-UHFFFAOYSA-N
MW291.66 g/mol
LogP2.84
Rot. Bonds2

About 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 14501779) has the molecular formula C11H9ClF3N3O and a molecular weight of 291.66 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID14501779
Molecular FormulaC11H9ClF3N3O
Molecular Weight291.66 g/mol
Exact Mass291.04
IUPAC Name2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
InChIInChI=1S/C11H9ClF3N3O/c1-5-3-9(8(13)4-7(5)12)18-11(19)17(10(14)15)6(2)16-18/h3-4,10H,1-2H3
InChIKeyZLLXBSVCPPRJBF-UHFFFAOYSA-N
XLogP2.84
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.66
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 14501779) is 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is ZLLXBSVCPPRJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O/c1-5-3-9(8(13)4-7(5)12)18-11(19)17(10(14)15)6(2)16-18/h3-4,10H,1-2H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 291.66 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-methylphenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 14501779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).