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

C17H12N4OS — CID 5390521

IUPAC1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C17H12N4OS/c22-14(11-6-2-1-3-7-11)10-23-17-19-16-15(20-21-17)12-8-4-5-9-13(12)18-16/h1-9H,10H2,(H,18,19,21)
InChIKeyYMGSBRSYHIWAPI-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.48
Rot. Bonds4

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

1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 5390521) has the molecular formula C17H12N4OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID5390521
Molecular FormulaC17H12N4OS
Molecular Weight320.38 g/mol
Exact Mass320.07
IUPAC Name1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1
InChIInChI=1S/C17H12N4OS/c22-14(11-6-2-1-3-7-11)10-23-17-19-16-15(20-21-17)12-8-4-5-9-13(12)18-16/h1-9H,10H2,(H,18,19,21)
InChIKeyYMGSBRSYHIWAPI-UHFFFAOYSA-N
XLogP3.48
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 5390521) is 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is YMGSBRSYHIWAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS/c22-14(11-6-2-1-3-7-11)10-23-17-19-16-15(20-21-17)12-8-4-5-9-13(12)18-16/h1-9H,10H2,(H,18,19,21).
What are the key properties of 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 320.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 5390521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).