6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C38H22BBrF12N8O4 — CID 161316200

IUPAC6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(-c2cccnc2)c1.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C19H10F6N4O.C14H6BrF6N3O.C5H6BNO2/c20-18(21,22)17-28-27-16-6-3-12(10-29(16)17)14-5-4-13(30-19(23,24)25)8-15(14)11-2-1-7-26-9-11;15-10-5-8(25-14(19,20)21)2-3-9(10)7-1-4-11-22-23-12(13(16,17)18)24(11)6-7;8-6(9)5-2-1-3-7-4-5/h1-10H;1-6H;1-4,8-9H
InChIKeyVJNKJPRHVAKHPA-UHFFFAOYSA-N
MW973.34 g/mol
LogP9.21
Rot. Bonds6

About 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 161316200) has the molecular formula C38H22BBrF12N8O4 and a molecular weight of 973.34 g/mol. Its IUPAC name is 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID161316200
Molecular FormulaC38H22BBrF12N8O4
Molecular Weight973.34 g/mol
Exact Mass972.08
IUPAC Name6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(-c2cccnc2)c1.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C19H10F6N4O.C14H6BrF6N3O.C5H6BNO2/c20-18(21,22)17-28-27-16-6-3-12(10-29(16)17)14-5-4-13(30-19(23,24)25)8-15(14)11-2-1-7-26-9-11;15-10-5-8(25-14(19,20)21)2-3-9(10)7-1-4-11-22-23-12(13(16,17)18)24(11)6-7;8-6(9)5-2-1-3-7-4-5/h1-10H;1-6H;1-4,8-9H
InChIKeyVJNKJPRHVAKHPA-UHFFFAOYSA-N
XLogP9.21
TPSA145.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.34
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 161316200) is 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(-c2cccnc2)c1.FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)c(Br)c1.OB(O)c1cccnc1.
What is the InChIKey of 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is VJNKJPRHVAKHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F6N4O.C14H6BrF6N3O.C5H6BNO2/c20-18(21,22)17-28-27-16-6-3-12(10-29(16)17)14-5-4-13(30-19(23,24)25)8-15(14)11-2-1-7-26-9-11;15-10-5-8(25-14(19,20)21)2-3-9(10)7-1-4-11-22-23-12(13(16,17)18)24(11)6-7;8-6(9)5-2-1-3-7-4-5/h1-10H;1-6H;1-4,8-9H.
What are the key properties of 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 973.34 g/mol, XLogP of 9.21, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine;pyridin-3-ylboronic acid;6-[2-pyridin-3-yl-4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 161316200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).