3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole

C17H13F4N3O — CID 10405661

IUPAC3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)nn1C
InChIInChI=1S/C17H13F4N3O/c1-10-22-16(23-24(10)2)11-7-8-14(18)13(9-11)12-5-3-4-6-15(12)25-17(19,20)21/h3-9H,1-2H3
InChIKeyJBXLDBPMPILYHQ-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.50
Rot. Bonds3

About 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole

3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole (PubChem CID 10405661) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole
PubChem CID10405661
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole
SMILESCc1nc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)nn1C
InChIInChI=1S/C17H13F4N3O/c1-10-22-16(23-24(10)2)11-7-8-14(18)13(9-11)12-5-3-4-6-15(12)25-17(19,20)21/h3-9H,1-2H3
InChIKeyJBXLDBPMPILYHQ-UHFFFAOYSA-N
XLogP4.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole (CID 10405661) is 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole is Cc1nc(-c2ccc(F)c(-c3ccccc3OC(F)(F)F)c2)nn1C.
What is the InChIKey of 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole?
The InChIKey is JBXLDBPMPILYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-10-22-16(23-24(10)2)11-7-8-14(18)13(9-11)12-5-3-4-6-15(12)25-17(19,20)21/h3-9H,1-2H3.
What are the key properties of 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole?
3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole has a molecular weight of 351.30 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[2-(trifluoromethoxy)phenyl]phenyl]-1,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 10405661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).