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

C15H10N4O2S — CID 17308902

IUPAC1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccco1
InChIInChI=1S/C15H10N4O2S/c20-11(12-6-3-7-21-12)8-22-15-17-14-13(18-19-15)9-4-1-2-5-10(9)16-14/h1-7H,8H2,(H,16,17,19)
InChIKeyNIBHVLWAJFAGIO-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.07
Rot. Bonds4

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

1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (PubChem CID 17308902) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
PubChem CID17308902
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccco1
InChIInChI=1S/C15H10N4O2S/c20-11(12-6-3-7-21-12)8-22-15-17-14-13(18-19-15)9-4-1-2-5-10(9)16-14/h1-7H,8H2,(H,16,17,19)
InChIKeyNIBHVLWAJFAGIO-UHFFFAOYSA-N
XLogP3.07
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone (CID 17308902) is 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
The InChIKey is NIBHVLWAJFAGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c20-11(12-6-3-7-21-12)8-22-15-17-14-13(18-19-15)9-4-1-2-5-10(9)16-14/h1-7H,8H2,(H,16,17,19).
What are the key properties of 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone?
1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone has a molecular weight of 310.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanone is sourced from PubChem (CID 17308902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).