3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C18H14BrF4N3O — CID 56941833

IUPAC3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H14BrF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3
InChIKeyDFQDMZNVZFQQDG-UHFFFAOYSA-N
MW444.23 g/mol
LogP5.12
Rot. Bonds4

About 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 56941833) has the molecular formula C18H14BrF4N3O and a molecular weight of 444.23 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID56941833
Molecular FormulaC18H14BrF4N3O
Molecular Weight444.23 g/mol
Exact Mass443.03
IUPAC Name3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C18H14BrF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3
InChIKeyDFQDMZNVZFQQDG-UHFFFAOYSA-N
XLogP5.12
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.23
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 56941833) is 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is DFQDMZNVZFQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF4N3O/c1-18(2,27-15-13(22)7-10(21)8-14(15)23)17-25-24-16(26(17)3)11-5-4-9(20)6-12(11)19/h4-8H,1-3H3.
What are the key properties of 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 444.23 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 56941833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).