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

C10H7F4N3O — CID 13281154

IUPAC4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(F)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C10H7F4N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKeyXDDMMRMJSCGXBM-UHFFFAOYSA-N
MW261.18 g/mol
LogP2.02
Rot. Bonds2

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

4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 13281154) has the molecular formula C10H7F4N3O and a molecular weight of 261.18 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID13281154
Molecular FormulaC10H7F4N3O
Molecular Weight261.18 g/mol
Exact Mass261.05
IUPAC Name4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(F)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C10H7F4N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKeyXDDMMRMJSCGXBM-UHFFFAOYSA-N
XLogP2.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one (CID 13281154) is 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(F)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is XDDMMRMJSCGXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3.
What are the key properties of 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one?
4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 261.18 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 13281154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).