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

C12H10N4O2S — CID 6410046

IUPAC2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESCc1cccc2c1[nH]c1nc(SCC(=O)O)nnc12
InChIInChI=1S/C12H10N4O2S/c1-6-3-2-4-7-9(6)13-11-10(7)15-16-12(14-11)19-5-8(17)18/h2-4H,5H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyORYGYCLZFDDBDZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.99
Rot. Bonds3

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

2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (PubChem CID 6410046) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
PubChem CID6410046
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
SMILESCc1cccc2c1[nH]c1nc(SCC(=O)O)nnc12
InChIInChI=1S/C12H10N4O2S/c1-6-3-2-4-7-9(6)13-11-10(7)15-16-12(14-11)19-5-8(17)18/h2-4H,5H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyORYGYCLZFDDBDZ-UHFFFAOYSA-N
XLogP1.99
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid (CID 6410046) is 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is Cc1cccc2c1[nH]c1nc(SCC(=O)O)nnc12.
What is the InChIKey of 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
The InChIKey is ORYGYCLZFDDBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-6-3-2-4-7-9(6)13-11-10(7)15-16-12(14-11)19-5-8(17)18/h2-4H,5H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid?
2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid has a molecular weight of 274.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 6410046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).