4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole

C12H11BrClF2N3 — CID 63385281

IUPAC4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H11BrClF2N3/c1-12(2,3)10-17-18-11(14)19(10)9-7(13)4-6(15)5-8(9)16/h4-5H,1-3H3
InChIKeyWEYDHFJPCLQJCE-UHFFFAOYSA-N
MW350.59 g/mol
LogP4.26
Rot. Bonds1

About 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole

4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole (PubChem CID 63385281) has the molecular formula C12H11BrClF2N3 and a molecular weight of 350.59 g/mol. Its IUPAC name is 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
PubChem CID63385281
Molecular FormulaC12H11BrClF2N3
Molecular Weight350.59 g/mol
Exact Mass348.98
IUPAC Name4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole
SMILESCC(C)(C)c1nnc(Cl)n1-c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H11BrClF2N3/c1-12(2,3)10-17-18-11(14)19(10)9-7(13)4-6(15)5-8(9)16/h4-5H,1-3H3
InChIKeyWEYDHFJPCLQJCE-UHFFFAOYSA-N
XLogP4.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The IUPAC name of 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole (CID 63385281) is 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole.
What is the SMILES notation for 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The canonical SMILES for 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole is CC(C)(C)c1nnc(Cl)n1-c1c(F)cc(F)cc1Br.
What is the InChIKey of 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
The InChIKey is WEYDHFJPCLQJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClF2N3/c1-12(2,3)10-17-18-11(14)19(10)9-7(13)4-6(15)5-8(9)16/h4-5H,1-3H3.
What are the key properties of 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole?
4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole has a molecular weight of 350.59 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,6-difluorophenyl)-3-tert-butyl-5-chloro-1,2,4-triazole is sourced from PubChem (CID 63385281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).