1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone

C21H14BrN5OS — CID 6492504

IUPAC1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrN5OS/c22-15-9-7-14(8-10-15)18(28)13-29-21-25-19(16-5-1-3-11-23-16)20(26-27-21)17-6-2-4-12-24-17/h1-12H,13H2
InChIKeyIBSSEXKDAYFKHO-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.73
Rot. Bonds6

About 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone

1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone (PubChem CID 6492504) has the molecular formula C21H14BrN5OS and a molecular weight of 464.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone
PubChem CID6492504
Molecular FormulaC21H14BrN5OS
Molecular Weight464.35 g/mol
Exact Mass463.01
IUPAC Name1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1ccc(Br)cc1
InChIInChI=1S/C21H14BrN5OS/c22-15-9-7-14(8-10-15)18(28)13-29-21-25-19(16-5-1-3-11-23-16)20(26-27-21)17-6-2-4-12-24-17/h1-12H,13H2
InChIKeyIBSSEXKDAYFKHO-UHFFFAOYSA-N
XLogP4.73
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone (CID 6492504) is 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The InChIKey is IBSSEXKDAYFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN5OS/c22-15-9-7-14(8-10-15)18(28)13-29-21-25-19(16-5-1-3-11-23-16)20(26-27-21)17-6-2-4-12-24-17/h1-12H,13H2.
What are the key properties of 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone has a molecular weight of 464.35 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 6492504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).