2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

C13H9BrClF3N6 — CID 165415206

IUPAC2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(C(F)(F)F)c2nc(/C=C/c3nc(Br)nn3C)nn12
InChIInChI=1S/C13H9BrClF3N6/c1-6-8(15)5-7(13(16,17)18)11-19-9(21-24(6)11)3-4-10-20-12(14)22-23(10)2/h3-5H,1-2H3/b4-3+
InChIKeySXBCBVVJEBZJGH-ONEGZZNKSA-N
MW421.61 g/mol
LogP3.77
Rot. Bonds2

About 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 165415206) has the molecular formula C13H9BrClF3N6 and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID165415206
Molecular FormulaC13H9BrClF3N6
Molecular Weight421.61 g/mol
Exact Mass419.97
IUPAC Name2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILESCc1c(Cl)cc(C(F)(F)F)c2nc(/C=C/c3nc(Br)nn3C)nn12
InChIInChI=1S/C13H9BrClF3N6/c1-6-8(15)5-7(13(16,17)18)11-19-9(21-24(6)11)3-4-10-20-12(14)22-23(10)2/h3-5H,1-2H3/b4-3+
InChIKeySXBCBVVJEBZJGH-ONEGZZNKSA-N
XLogP3.77
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine (CID 165415206) is 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is Cc1c(Cl)cc(C(F)(F)F)c2nc(/C=C/c3nc(Br)nn3C)nn12.
What is the InChIKey of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is SXBCBVVJEBZJGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H9BrClF3N6/c1-6-8(15)5-7(13(16,17)18)11-19-9(21-24(6)11)3-4-10-20-12(14)22-23(10)2/h3-5H,1-2H3/b4-3+.
What are the key properties of 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine?
2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 421.61 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-bromo-2-methyl-1,2,4-triazol-3-yl)ethenyl]-6-chloro-5-methyl-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 165415206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).