2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

C18H22N6OS3 — CID 19721773

About 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide

2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19721773) has the molecular formula C18H22N6OS3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 19721773
• Molecular Formula: C18H22N6OS3
• Molecular Weight: 434.62 g/mol
• Exact Mass: 434.10
• IUPAC Name: 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1csc(C)c1CC
• InChI: InChI=1S/C18H22N6OS3/c1-5-8-24-16(13-9-26-11(4)12(13)6-2)21-23-18(24)27-10-14(25)19-17-22-20-15(7-3)28-17/h5,9H,1,6-8,10H2,2-4H3,(H,19,22,25)
• InChIKey: ZGNMYTXMMIVQNH-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.62
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19721773) is 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1csc(C)c1CC.

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

The InChIKey is ZGNMYTXMMIVQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6OS3/c1-5-8-24-16(13-9-26-11(4)12(13)6-2)21-23-18(24)27-10-14(25)19-17-22-20-15(7-3)28-17/h5,9H,1,6-8,10H2,2-4H3,(H,19,22,25).

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

2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 434.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-ethyl-5-methylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19721773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).