2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol

C16H9Br2F2N3O2 — CID 135928422

IUPAC2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol
SMILESOc1c(Br)cc(-c2cnc(OCc3ccc(F)c(F)c3)nn2)cc1Br
InChIInChI=1S/C16H9Br2F2N3O2/c17-10-4-9(5-11(18)15(10)24)14-6-21-16(23-22-14)25-7-8-1-2-12(19)13(20)3-8/h1-6,24H,7H2
InChIKeyGYWILTVSELWTOY-UHFFFAOYSA-N
MW473.07 g/mol
LogP4.63
Rot. Bonds4

About 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol

2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol (PubChem CID 135928422) has the molecular formula C16H9Br2F2N3O2 and a molecular weight of 473.07 g/mol. Its IUPAC name is 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol
PubChem CID135928422
Molecular FormulaC16H9Br2F2N3O2
Molecular Weight473.07 g/mol
Exact Mass470.90
IUPAC Name2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol
SMILESOc1c(Br)cc(-c2cnc(OCc3ccc(F)c(F)c3)nn2)cc1Br
InChIInChI=1S/C16H9Br2F2N3O2/c17-10-4-9(5-11(18)15(10)24)14-6-21-16(23-22-14)25-7-8-1-2-12(19)13(20)3-8/h1-6,24H,7H2
InChIKeyGYWILTVSELWTOY-UHFFFAOYSA-N
XLogP4.63
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.07
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol (CID 135928422) is 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol is Oc1c(Br)cc(-c2cnc(OCc3ccc(F)c(F)c3)nn2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol?
The InChIKey is GYWILTVSELWTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F2N3O2/c17-10-4-9(5-11(18)15(10)24)14-6-21-16(23-22-14)25-7-8-1-2-12(19)13(20)3-8/h1-6,24H,7H2.
What are the key properties of 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol?
2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol has a molecular weight of 473.07 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[3-[(3,4-difluorophenyl)methoxy]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 135928422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).