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

C10H7Cl2F2N3O — CID 11119932

IUPAC2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H7Cl2F2N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKeyXNMSYRWOPSLMRJ-UHFFFAOYSA-N
MW294.09 g/mol
LogP3.04
Rot. Bonds2

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

2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 11119932) has the molecular formula C10H7Cl2F2N3O and a molecular weight of 294.09 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID11119932
Molecular FormulaC10H7Cl2F2N3O
Molecular Weight294.09 g/mol
Exact Mass292.99
IUPAC Name2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(Cl)cc2Cl)c(=O)n1C(F)F
InChIInChI=1S/C10H7Cl2F2N3O/c1-5-15-17(10(18)16(5)9(13)14)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKeyXNMSYRWOPSLMRJ-UHFFFAOYSA-N
XLogP3.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.09
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 11119932) is 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Cl)cc2Cl)c(=O)n1C(F)F.
What is the InChIKey of 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is XNMSYRWOPSLMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2F2N3O/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 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 294.09 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 11119932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).