2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

C17H12Cl2F3N3O2 — CID 15333076

IUPAC2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(Cl)c(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H12Cl2F3N3O2/c1-9-23-25(17(26)24(9)16(21)22)14-6-12(19)15(7-13(14)20)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8H2,1H3
InChIKeyOBBJYPQXMMRQBO-UHFFFAOYSA-N
MW418.20 g/mol
LogP4.76
Rot. Bonds5

About 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one

2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 15333076) has the molecular formula C17H12Cl2F3N3O2 and a molecular weight of 418.20 g/mol. Its IUPAC name is 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID15333076
Molecular FormulaC17H12Cl2F3N3O2
Molecular Weight418.20 g/mol
Exact Mass417.03
IUPAC Name2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2cc(Cl)c(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H12Cl2F3N3O2/c1-9-23-25(17(26)24(9)16(21)22)14-6-12(19)15(7-13(14)20)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8H2,1H3
InChIKeyOBBJYPQXMMRQBO-UHFFFAOYSA-N
XLogP4.76
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 15333076) is 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2cc(Cl)c(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is OBBJYPQXMMRQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O2/c1-9-23-25(17(26)24(9)16(21)22)14-6-12(19)15(7-13(14)20)27-8-10-2-4-11(18)5-3-10/h2-7,16H,8H2,1H3.
What are the key properties of 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 418.20 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15333076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).