[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine

C9H13N7OS3 — CID 115384452

About [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine

[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine (PubChem CID 115384452) has the molecular formula C9H13N7OS3 and a molecular weight of 331.45 g/mol. Its IUPAC name is [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine.

Molecular Properties

• Compound Name: [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine
• PubChem CID: 115384452
• Molecular Formula: C9H13N7OS3
• Molecular Weight: 331.45 g/mol
• Exact Mass: 331.03
• IUPAC Name: [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine
• SMILES: CSc1nnc(Sc2nc(NN)nc(OC(C)C)n2)s1
• InChI: InChI=1S/C9H13N7OS3/c1-4(2)17-6-11-5(14-10)12-7(13-6)19-9-16-15-8(18-3)20-9/h4H,10H2,1-3H3,(H,11,12,13,14)
• InChIKey: VWKIIFRGVVWODG-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 111.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	331.45
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine?

The IUPAC name of [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine (CID 115384452) is [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine.

What is the SMILES notation for [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine?

The canonical SMILES for [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine is CSc1nnc(Sc2nc(NN)nc(OC(C)C)n2)s1.

What is the InChIKey of [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine?

The InChIKey is VWKIIFRGVVWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS3/c1-4(2)17-6-11-5(14-10)12-7(13-6)19-9-16-15-8(18-3)20-9/h4H,10H2,1-3H3,(H,11,12,13,14).

What are the key properties of [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine?

[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine has a molecular weight of 331.45 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-6-propan-2-yloxy-1,3,5-triazin-2-yl]hydrazine is sourced from PubChem (CID 115384452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).