3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C13H15N9O6S3 — CID 59787573

About 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid

3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59787573) has the molecular formula C13H15N9O6S3 and a molecular weight of 489.52 g/mol. Its IUPAC name is 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• PubChem CID: 59787573
• Molecular Formula: C13H15N9O6S3
• Molecular Weight: 489.52 g/mol
• Exact Mass: 489.03
• IUPAC Name: 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
• SMILES: NCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)nc(Sc2ncn[nH]2)n1
• InChI: InChI=1S/C13H15N9O6S3/c14-3-4-15-10-19-11(21-13(20-10)29-12-16-6-17-22-12)18-8-5-7(31(24,25)26)1-2-9(8)30-28-27-23/h1-2,5-6,23H,3-4,14H2,(H,16,17,22)(H,24,25,26)(H2,15,18,19,20,21)
• InChIKey: KMIXAYIIXNPFIT-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 223.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.52
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The IUPAC name of 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59787573) is 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

What is the SMILES notation for 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The canonical SMILES for 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid is NCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)nc(Sc2ncn[nH]2)n1.

What is the InChIKey of 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

The InChIKey is KMIXAYIIXNPFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9O6S3/c14-3-4-15-10-19-11(21-13(20-10)29-12-16-6-17-22-12)18-8-5-7(31(24,25)26)1-2-9(8)30-28-27-23/h1-2,5-6,23H,3-4,14H2,(H,16,17,22)(H,24,25,26)(H2,15,18,19,20,21).

What are the key properties of 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid?

3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 489.52 g/mol, XLogP of 0.93, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59787573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).