4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one

C10H9F2N3O — CID 11085461

IUPAC4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1C(F)F
InChIInChI=1S/C10H9F2N3O/c1-7-13-15(8-5-3-2-4-6-8)10(16)14(7)9(11)12/h2-6,9H,1H3
InChIKeyJDUJDNHTOSKQRA-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.74
Rot. Bonds2

About 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one

4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one (PubChem CID 11085461) has the molecular formula C10H9F2N3O and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one
PubChem CID11085461
Molecular FormulaC10H9F2N3O
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccccc2)c(=O)n1C(F)F
InChIInChI=1S/C10H9F2N3O/c1-7-13-15(8-5-3-2-4-6-8)10(16)14(7)9(11)12/h2-6,9H,1H3
InChIKeyJDUJDNHTOSKQRA-UHFFFAOYSA-N
XLogP1.74
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one (CID 11085461) is 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one is Cc1nn(-c2ccccc2)c(=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one?
The InChIKey is JDUJDNHTOSKQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N3O/c1-7-13-15(8-5-3-2-4-6-8)10(16)14(7)9(11)12/h2-6,9H,1H3.
What are the key properties of 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one has a molecular weight of 225.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-5-methyl-2-phenyl-1,2,4-triazol-3-one is sourced from PubChem (CID 11085461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).