1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole

C10H7ClF3N3O — CID 19918800

IUPAC1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole
SMILESCc1nc(OC(F)F)n(-c2ccc(Cl)cc2F)n1
InChIInChI=1S/C10H7ClF3N3O/c1-5-15-10(18-9(13)14)17(16-5)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKeyVSVUFBZRGWGNHH-UHFFFAOYSA-N
MW277.63 g/mol
LogP2.97
Rot. Bonds3

About 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole

1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole (PubChem CID 19918800) has the molecular formula C10H7ClF3N3O and a molecular weight of 277.63 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole
PubChem CID19918800
Molecular FormulaC10H7ClF3N3O
Molecular Weight277.63 g/mol
Exact Mass277.02
IUPAC Name1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole
SMILESCc1nc(OC(F)F)n(-c2ccc(Cl)cc2F)n1
InChIInChI=1S/C10H7ClF3N3O/c1-5-15-10(18-9(13)14)17(16-5)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3
InChIKeyVSVUFBZRGWGNHH-UHFFFAOYSA-N
XLogP2.97
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.63
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole (CID 19918800) is 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole is Cc1nc(OC(F)F)n(-c2ccc(Cl)cc2F)n1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole?
The InChIKey is VSVUFBZRGWGNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3O/c1-5-15-10(18-9(13)14)17(16-5)8-3-2-6(11)4-7(8)12/h2-4,9H,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole?
1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole has a molecular weight of 277.63 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-3-methyl-1,2,4-triazole is sourced from PubChem (CID 19918800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).