2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

C12H18N6O2S2 — CID 3212485

About 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 3212485) has the molecular formula C12H18N6O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 3212485
• Molecular Formula: C12H18N6O2S2
• Molecular Weight: 342.45 g/mol
• Exact Mass: 342.09
• IUPAC Name: 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: COCCCn1c(C)nnc1SCC(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C12H18N6O2S2/c1-8-14-17-12(18(8)5-4-6-20-3)21-7-10(19)13-11-16-15-9(2)22-11/h4-7H2,1-3H3,(H,13,16,19)
• InChIKey: WWDKEUYMTSCLMX-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.45
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 3212485) is 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is COCCCn1c(C)nnc1SCC(=O)Nc1nnc(C)s1.

What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is WWDKEUYMTSCLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2S2/c1-8-14-17-12(18(8)5-4-6-20-3)21-7-10(19)13-11-16-15-9(2)22-11/h4-7H2,1-3H3,(H,13,16,19).

What are the key properties of 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 342.45 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 3212485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).