methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate

C9H12N8O2S — CID 80923175

About methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate

methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 80923175) has the molecular formula C9H12N8O2S and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate
• PubChem CID: 80923175
• Molecular Formula: C9H12N8O2S
• Molecular Weight: 296.32 g/mol
• Exact Mass: 296.08
• IUPAC Name: methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate
• SMILES: COC(=O)CCSc1nc(NN)nc(-n2cncn2)n1
• InChI: InChI=1S/C9H12N8O2S/c1-19-6(18)2-3-20-9-14-7(16-10)13-8(15-9)17-5-11-4-12-17/h4-5H,2-3,10H2,1H3,(H,13,14,15,16)
• InChIKey: XKJBDMZJGABSAV-UHFFFAOYSA-N
• XLogP: -0.61
• TPSA: 133.73 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	296.32
LogP ≤ 5	-0.61
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 methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate?

The IUPAC name of methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 80923175) is methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate.

What is the SMILES notation for methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate?

The canonical SMILES for methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate is COC(=O)CCSc1nc(NN)nc(-n2cncn2)n1.

What is the InChIKey of methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate?

The InChIKey is XKJBDMZJGABSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N8O2S/c1-19-6(18)2-3-20-9-14-7(16-10)13-8(15-9)17-5-11-4-12-17/h4-5H,2-3,10H2,1H3,(H,13,14,15,16).

What are the key properties of methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate?

methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 296.32 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 80923175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).