4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione

C12H14N8S4 — CID 139222449

About 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione

4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione (PubChem CID 139222449) has the molecular formula C12H14N8S4 and a molecular weight of 398.57 g/mol. Its IUPAC name is 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

• Compound Name: 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione
• PubChem CID: 139222449
• Molecular Formula: C12H14N8S4
• Molecular Weight: 398.57 g/mol
• Exact Mass: 398.02
• IUPAC Name: 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione
• SMILES: Nn1c(SCc2cccc(CSc3n[nH]c(=S)n3N)c2)n[nH]c1=S
• InChI: InChI=1S/C12H14N8S4/c13-19-9(21)15-17-11(19)23-5-7-2-1-3-8(4-7)6-24-12-18-16-10(22)20(12)14/h1-4H,5-6,13-14H2,(H,15,21)(H,16,22)
• InChIKey: VPFLLTAEWLZFBQ-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 119.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.57
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione?

The IUPAC name of 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione (CID 139222449) is 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione.

What is the SMILES notation for 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione?

The canonical SMILES for 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione is Nn1c(SCc2cccc(CSc3n[nH]c(=S)n3N)c2)n[nH]c1=S.

What is the InChIKey of 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione?

The InChIKey is VPFLLTAEWLZFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N8S4/c13-19-9(21)15-17-11(19)23-5-7-2-1-3-8(4-7)6-24-12-18-16-10(22)20(12)14/h1-4H,5-6,13-14H2,(H,15,21)(H,16,22).

What are the key properties of 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione?

4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 398.57 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).