3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

C16H8Br2F5N3 — CID 170665173

IUPAC3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2F)n1CC(F)(F)F
InChIInChI=1S/C16H8Br2F5N3/c17-8-1-3-10(12(19)5-8)14-24-25-15(26(14)7-16(21,22)23)11-4-2-9(18)6-13(11)20/h1-6H,7H2
InChIKeyDAYPQRHNLGPGGG-UHFFFAOYSA-N
MW497.06 g/mol
LogP5.98
Rot. Bonds3

About 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole

3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (PubChem CID 170665173) has the molecular formula C16H8Br2F5N3 and a molecular weight of 497.06 g/mol. Its IUPAC name is 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
PubChem CID170665173
Molecular FormulaC16H8Br2F5N3
Molecular Weight497.06 g/mol
Exact Mass494.90
IUPAC Name3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole
SMILESFc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2F)n1CC(F)(F)F
InChIInChI=1S/C16H8Br2F5N3/c17-8-1-3-10(12(19)5-8)14-24-25-15(26(14)7-16(21,22)23)11-4-2-9(18)6-13(11)20/h1-6H,7H2
InChIKeyDAYPQRHNLGPGGG-UHFFFAOYSA-N
XLogP5.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole (CID 170665173) is 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is Fc1cc(Br)ccc1-c1nnc(-c2ccc(Br)cc2F)n1CC(F)(F)F.
What is the InChIKey of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
The InChIKey is DAYPQRHNLGPGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Br2F5N3/c17-8-1-3-10(12(19)5-8)14-24-25-15(26(14)7-16(21,22)23)11-4-2-9(18)6-13(11)20/h1-6H,7H2.
What are the key properties of 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole?
3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole has a molecular weight of 497.06 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethyl)-1,2,4-triazole is sourced from PubChem (CID 170665173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).