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

C11H8N4O2S — CID 5404907

IUPAC2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C11H8N4O2S/c16-8(17)5-18-11-13-10-9(14-15-11)6-3-1-2-4-7(6)12-10/h1-4H,5H2,(H,16,17)(H,12,13,15)
InChIKeyFOTWYBLOBBPUIH-UHFFFAOYSA-N
MW260.28 g/mol
LogP1.68
Rot. Bonds3

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

2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid (PubChem CID 5404907) has the molecular formula C11H8N4O2S and a molecular weight of 260.28 g/mol. Its IUPAC name is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid
PubChem CID5404907
Molecular FormulaC11H8N4O2S
Molecular Weight260.28 g/mol
Exact Mass260.04
IUPAC Name2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C11H8N4O2S/c16-8(17)5-18-11-13-10-9(14-15-11)6-3-1-2-4-7(6)12-10/h1-4H,5H2,(H,16,17)(H,12,13,15)
InChIKeyFOTWYBLOBBPUIH-UHFFFAOYSA-N
XLogP1.68
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid?
The IUPAC name of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid (CID 5404907) is 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid is O=C(O)CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid?
The InChIKey is FOTWYBLOBBPUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S/c16-8(17)5-18-11-13-10-9(14-15-11)6-3-1-2-4-7(6)12-10/h1-4H,5H2,(H,16,17)(H,12,13,15).
What are the key properties of 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid?
2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid has a molecular weight of 260.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetic acid is sourced from PubChem (CID 5404907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).