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

C17H13ClF3N3O2 — CID 15333071

IUPAC2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H13ClF3N3O2/c1-10-22-24(17(25)23(10)16(20)21)15-7-6-13(8-14(15)19)26-9-11-2-4-12(18)5-3-11/h2-8,16H,9H2,1H3
InChIKeyYTKOKJGNUOQGQK-UHFFFAOYSA-N
MW383.76 g/mol
LogP4.11
Rot. Bonds5

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

2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (PubChem CID 15333071) has the molecular formula C17H13ClF3N3O2 and a molecular weight of 383.76 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
PubChem CID15333071
Molecular FormulaC17H13ClF3N3O2
Molecular Weight383.76 g/mol
Exact Mass383.06
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one
SMILESCc1nn(-c2ccc(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F
InChIInChI=1S/C17H13ClF3N3O2/c1-10-22-24(17(25)23(10)16(20)21)15-7-6-13(8-14(15)19)26-9-11-2-4-12(18)5-3-11/h2-8,16H,9H2,1H3
InChIKeyYTKOKJGNUOQGQK-UHFFFAOYSA-N
XLogP4.11
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one (CID 15333071) is 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(OCc3ccc(Cl)cc3)cc2F)c(=O)n1C(F)F.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
The InChIKey is YTKOKJGNUOQGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2/c1-10-22-24(17(25)23(10)16(20)21)15-7-6-13(8-14(15)19)26-9-11-2-4-12(18)5-3-11/h2-8,16H,9H2,1H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one?
2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one has a molecular weight of 383.76 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-4-(difluoromethyl)-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 15333071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).