N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H16N6O3S2 — CID 3215039

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3215039) has the molecular formula C17H16N6O3S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3215039
• Molecular Formula: C17H16N6O3S2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.07
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)s1
• InChI: InChI=1S/C17H16N6O3S2/c1-2-14-19-21-16(28-14)18-13(24)10-27-17-22-20-15(12-6-4-8-26-12)23(17)9-11-5-3-7-25-11/h3-8H,2,9-10H2,1H3,(H,18,21,24)
• InChIKey: NYBNEXNSCHDUEW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3215039) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCc1nnc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)s1.

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

The InChIKey is NYBNEXNSCHDUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S2/c1-2-14-19-21-16(28-14)18-13(24)10-27-17-22-20-15(12-6-4-8-26-12)23(17)9-11-5-3-7-25-11/h3-8H,2,9-10H2,1H3,(H,18,21,24).

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

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 416.49 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-(furan-2-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3215039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).