3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate

C19H12N6O3S — CID 53290930

IUPAC3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C19H12N6O3S/c26-14(16-18(27)28-24-25(16)11-6-2-1-3-7-11)10-29-19-21-17-15(22-23-19)12-8-4-5-9-13(12)20-17/h1-9H,10H2,(H-,20,21,22,23,24,26,27)
InChIKeyJHPYCGANCQBEGC-UHFFFAOYSA-N
MW404.41 g/mol
LogP1.82
Rot. Bonds5

About 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate

3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate (PubChem CID 53290930) has the molecular formula C19H12N6O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate
PubChem CID53290930
Molecular FormulaC19H12N6O3S
Molecular Weight404.41 g/mol
Exact Mass404.07
IUPAC Name3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1c([O-])on[n+]1-c1ccccc1
InChIInChI=1S/C19H12N6O3S/c26-14(16-18(27)28-24-25(16)11-6-2-1-3-7-11)10-29-19-21-17-15(22-23-19)12-8-4-5-9-13(12)20-17/h1-9H,10H2,(H-,20,21,22,23,24,26,27)
InChIKeyJHPYCGANCQBEGC-UHFFFAOYSA-N
XLogP1.82
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_656b(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate (CID 53290930) is 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1c([O-])on[n+]1-c1ccccc1.
What is the InChIKey of 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate?
The InChIKey is JHPYCGANCQBEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N6O3S/c26-14(16-18(27)28-24-25(16)11-6-2-1-3-7-11)10-29-19-21-17-15(22-23-19)12-8-4-5-9-13(12)20-17/h1-9H,10H2,(H-,20,21,22,23,24,26,27).
What are the key properties of 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate?
3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate has a molecular weight of 404.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).