(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

C23H16N4OS — CID 6401814

IUPAC(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(c1ccccc1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C23H16N4OS/c28-20(15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)29-23-25-22-19(26-27-23)17-13-7-8-14-18(17)24-22/h1-14,21H,(H,24,25,27)/t21-/m1/s1
InChIKeyIPKIAEQEURBQOR-OAQYLSRUSA-N
MW396.48 g/mol
LogP5.22
Rot. Bonds5

About (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone

(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 6401814) has the molecular formula C23H16N4OS and a molecular weight of 396.48 g/mol. Its IUPAC name is (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID6401814
Molecular FormulaC23H16N4OS
Molecular Weight396.48 g/mol
Exact Mass396.10
IUPAC Name(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(c1ccccc1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C23H16N4OS/c28-20(15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)29-23-25-22-19(26-27-23)17-13-7-8-14-18(17)24-22/h1-14,21H,(H,24,25,27)/t21-/m1/s1
InChIKeyIPKIAEQEURBQOR-OAQYLSRUSA-N
XLogP5.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 43816909
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 96564347
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
3-[(1R)-3-cyclopropyl-1-phenylpropyl]sulfanyl-5H-[1,2,4]triazino[5,6-b]indole
CID 6402419
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23998335
N-(3,5-dimethoxyphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23858747
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
1-(4-nitrophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
CID 6402907
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1,2-diphenylethanone
CID 40647144

Frequently Asked Questions

What is the IUPAC name of (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 6401814) is (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is O=C(c1ccccc1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1.
What is the InChIKey of (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is IPKIAEQEURBQOR-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H16N4OS/c28-20(15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)29-23-25-22-19(26-27-23)17-13-7-8-14-18(17)24-22/h1-14,21H,(H,24,25,27)/t21-/m1/s1.
What are the key properties of (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
(2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 396.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,2-diphenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 6401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).