2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate

C11H7N4O2S- — CID 4739547

IUPAC2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate
SMILESO=C([O-])Cn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)/p-1
InChIKeyLCMDWJXBUZDEKA-UHFFFAOYSA-M
MW259.27 g/mol
LogP0.39
Rot. Bonds2

About 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate

2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate (PubChem CID 4739547) has the molecular formula C11H7N4O2S- and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate.

Molecular Properties

Compound Name2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate
PubChem CID4739547
Molecular FormulaC11H7N4O2S-
Molecular Weight259.27 g/mol
Exact Mass259.03
IUPAC Name2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate
SMILESO=C([O-])Cn1c2ccccc2c2n[nH]c(=S)nc21
InChIInChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)/p-1
InChIKeyLCMDWJXBUZDEKA-UHFFFAOYSA-M
XLogP0.39
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate?
The IUPAC name of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate (CID 4739547) is 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate.
What is the SMILES notation for 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate?
The canonical SMILES for 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate is O=C([O-])Cn1c2ccccc2c2n[nH]c(=S)nc21.
What is the InChIKey of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate?
The InChIKey is LCMDWJXBUZDEKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)/p-1.
What are the key properties of 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate?
2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate has a molecular weight of 259.27 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)acetate is sourced from PubChem (CID 4739547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).