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

C13H12N4O2S — CID 6458958

IUPAC3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid
SMILESCn1c2ccccc2c2nnc(SCCC(=O)O)nc21
InChIInChI=1S/C13H12N4O2S/c1-17-9-5-3-2-4-8(9)11-12(17)14-13(16-15-11)20-7-6-10(18)19/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyJQYYGIOJVHJDFQ-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.08
Rot. Bonds4

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

3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid (PubChem CID 6458958) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid
PubChem CID6458958
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid
SMILESCn1c2ccccc2c2nnc(SCCC(=O)O)nc21
InChIInChI=1S/C13H12N4O2S/c1-17-9-5-3-2-4-8(9)11-12(17)14-13(16-15-11)20-7-6-10(18)19/h2-5H,6-7H2,1H3,(H,18,19)
InChIKeyJQYYGIOJVHJDFQ-UHFFFAOYSA-N
XLogP2.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid (CID 6458958) is 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid is Cn1c2ccccc2c2nnc(SCCC(=O)O)nc21.
What is the InChIKey of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
The InChIKey is JQYYGIOJVHJDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-17-9-5-3-2-4-8(9)11-12(17)14-13(16-15-11)20-7-6-10(18)19/h2-5H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid has a molecular weight of 288.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 6458958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).