3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

C18H22N6O2S2 — CID 30754841

About 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 30754841) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 30754841
• Molecular Formula: C18H22N6O2S2
• Molecular Weight: 418.55 g/mol
• Exact Mass: 418.12
• IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nnc(C(C)C)s2)cc1
• InChI: InChI=1S/C18H22N6O2S2/c1-4-26-13-7-5-12(6-8-13)15-20-23-18(27)24(15)10-9-14(25)19-17-22-21-16(28-17)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,23,27)(H,19,22,25)
• InChIKey: QXRQIFSVGCVJJR-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.55
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 30754841) is 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2nnc(C(C)C)s2)cc1.

What is the InChIKey of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is QXRQIFSVGCVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-4-26-13-7-5-12(6-8-13)15-20-23-18(27)24(15)10-9-14(25)19-17-22-21-16(28-17)11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,23,27)(H,19,22,25).

What are the key properties of 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 418.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 30754841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).