ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C30H36N6O4S2 — CID 56929212

About ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 56929212) has the molecular formula C30H36N6O4S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 56929212
• Molecular Formula: C30H36N6O4S2
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.22
• IUPAC Name: ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2-c2ccc(C)cc2)n1-c1ccc(C)cc1
• InChI: InChI=1S/C30H36N6O4S2/c1-5-39-27(37)19-41-29-33-31-25(35(29)23-15-11-21(3)12-16-23)9-7-8-10-26-32-34-30(42-20-28(38)40-6-2)36(26)24-17-13-22(4)14-18-24/h11-18H,5-10,19-20H2,1-4H3
• InChIKey: PLQDHEGPUNEUHO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 114.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 56929212) is ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CCCCc2nnc(SCC(=O)OCC)n2-c2ccc(C)cc2)n1-c1ccc(C)cc1.

What is the InChIKey of ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is PLQDHEGPUNEUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4S2/c1-5-39-27(37)19-41-29-33-31-25(35(29)23-15-11-21(3)12-16-23)9-7-8-10-26-32-34-30(42-20-28(38)40-6-2)36(26)24-17-13-22(4)14-18-24/h11-18H,5-10,19-20H2,1-4H3.

What are the key properties of ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 608.79 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-[4-[5-(2-ethoxy-2-oxoethyl)sulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]butyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 56929212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).