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

C15H14N4O2S — CID 6459335

IUPAC3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid
SMILESC=CCn1c2ccccc2c2nnc(SCCC(=O)O)nc21
InChIInChI=1S/C15H14N4O2S/c1-2-8-19-11-6-4-3-5-10(11)13-14(19)16-15(18-17-13)22-9-7-12(20)21/h2-6H,1,7-9H2,(H,20,21)
InChIKeyGXVQALHNBHCSET-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.73
Rot. Bonds6

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

3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid (PubChem CID 6459335) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid
PubChem CID6459335
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid
SMILESC=CCn1c2ccccc2c2nnc(SCCC(=O)O)nc21
InChIInChI=1S/C15H14N4O2S/c1-2-8-19-11-6-4-3-5-10(11)13-14(19)16-15(18-17-13)22-9-7-12(20)21/h2-6H,1,7-9H2,(H,20,21)
InChIKeyGXVQALHNBHCSET-UHFFFAOYSA-N
XLogP2.73
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid (CID 6459335) is 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid is C=CCn1c2ccccc2c2nnc(SCCC(=O)O)nc21.
What is the InChIKey of 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
The InChIKey is GXVQALHNBHCSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-8-19-11-6-4-3-5-10(11)13-14(19)16-15(18-17-13)22-9-7-12(20)21/h2-6H,1,7-9H2,(H,20,21).
What are the key properties of 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid?
3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid has a molecular weight of 314.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-prop-2-enyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 6459335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).