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

C23H16BrN3OS — CID 6411600

IUPAC1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN3OS/c24-19-13-11-16(12-14-19)20(28)15-29-23-25-21(17-7-3-1-4-8-17)22(26-27-23)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyRWQBBJCEIGIWKD-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.94
Rot. Bonds6

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

1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (PubChem CID 6411600) has the molecular formula C23H16BrN3OS and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
PubChem CID6411600
Molecular FormulaC23H16BrN3OS
Molecular Weight462.37 g/mol
Exact Mass461.02
IUPAC Name1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN3OS/c24-19-13-11-16(12-14-19)20(28)15-29-23-25-21(17-7-3-1-4-8-17)22(26-27-23)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyRWQBBJCEIGIWKD-UHFFFAOYSA-N
XLogP5.94
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6409032
1-(4-bromophenyl)-2-[(5,6-dipyridin-2-yl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 6492504
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
1-(4-bromophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 2238750
1-(4-bromophenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 4644017
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
N-benzhydryl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6414091
1-(4-bromophenyl)-2-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 4545110
6-amino-5-[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 6409357
N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
N-[4-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 3186706
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215019

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone (CID 6411600) is 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
The InChIKey is RWQBBJCEIGIWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3OS/c24-19-13-11-16(12-14-19)20(28)15-29-23-25-21(17-7-3-1-4-8-17)22(26-27-23)18-9-5-2-6-10-18/h1-14H,15H2.
What are the key properties of 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone?
1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone has a molecular weight of 462.37 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 6411600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).