2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium

C26H47N5S2 — CID 10529209

About 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium

2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium (PubChem CID 10529209) has the molecular formula C26H47N5S2 and a molecular weight of 493.83 g/mol. Its IUPAC name is 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium.

Molecular Properties

• Compound Name: 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium
• PubChem CID: 10529209
• Molecular Formula: C26H47N5S2
• Molecular Weight: 493.83 g/mol
• Exact Mass: 493.33
• IUPAC Name: 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CSc1nc2nc3c(c([S-])n2n1)CCCC3
• InChI: InChI=1S/C16H36N.C10H12N4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16-10-12-9-11-7-5-3-2-4-6(7)8(15)14(9)13-10/h5-16H2,1-4H3;15H,2-5H2,1H3/q+1;/p-1
• InChIKey: HYSORIKUYDHNRC-UHFFFAOYSA-M
• XLogP: 6.63
• TPSA: 43.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium?

The IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium (CID 10529209) is 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium.

What is the SMILES notation for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium?

The canonical SMILES for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.CSc1nc2nc3c(c([S-])n2n1)CCCC3.

What is the InChIKey of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium?

The InChIKey is HYSORIKUYDHNRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C10H12N4S2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-16-10-12-9-11-7-5-3-2-4-6(7)8(15)14(9)13-10/h5-16H2,1-4H3;15H,2-5H2,1H3/q+1;/p-1.

What are the key properties of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium?

2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium has a molecular weight of 493.83 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-9-thiolate;tetrabutylazanium is sourced from PubChem (CID 10529209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).