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

C20H23ClN6OS2 — CID 19728141

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

2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 19728141) has the molecular formula C20H23ClN6OS2 and a molecular weight of 463.03 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 19728141
• Molecular Formula: C20H23ClN6OS2
• Molecular Weight: 463.03 g/mol
• Exact Mass: 462.11
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN6OS2/c1-2-27-17(14-10-6-7-11-15(14)21)23-26-20(27)29-12-16(28)22-19-25-24-18(30-19)13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,22,25,28)
• InChIKey: RQYIYUYCKOQCQR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide (CID 19728141) is 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide is CCn1c(SCC(=O)Nc2nnc(C3CCCCC3)s2)nnc1-c1ccccc1Cl.

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

The InChIKey is RQYIYUYCKOQCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6OS2/c1-2-27-17(14-10-6-7-11-15(14)21)23-26-20(27)29-12-16(28)22-19-25-24-18(30-19)13-8-4-3-5-9-13/h6-7,10-11,13H,2-5,8-9,12H2,1H3,(H,22,25,28).

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

2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 463.03 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 19728141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).