3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C15H7ClF5N3 — CID 19847866

IUPAC3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFc1cccc(Cl)c1-c1nc(F)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C15H7ClF5N3/c16-9-5-3-6-10(17)12(9)13-22-14(18)24(23-13)11-7-2-1-4-8(11)15(19,20)21/h1-7H
InChIKeyBITBKVCPLKTGAY-UHFFFAOYSA-N
MW359.69 g/mol
LogP4.88
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 19847866) has the molecular formula C15H7ClF5N3 and a molecular weight of 359.69 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID19847866
Molecular FormulaC15H7ClF5N3
Molecular Weight359.69 g/mol
Exact Mass359.02
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESFc1cccc(Cl)c1-c1nc(F)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C15H7ClF5N3/c16-9-5-3-6-10(17)12(9)13-22-14(18)24(23-13)11-7-2-1-4-8(11)15(19,20)21/h1-7H
InChIKeyBITBKVCPLKTGAY-UHFFFAOYSA-N
XLogP4.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 19847866) is 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is Fc1cccc(Cl)c1-c1nc(F)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is BITBKVCPLKTGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF5N3/c16-9-5-3-6-10(17)12(9)13-22-14(18)24(23-13)11-7-2-1-4-8(11)15(19,20)21/h1-7H.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 359.69 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-fluoro-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 19847866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).