[3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate

C29H38N4O8S — CID 87762854

About [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate

[3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate (PubChem CID 87762854) has the molecular formula C29H38N4O8S and a molecular weight of 602.71 g/mol. Its IUPAC name is [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate
• PubChem CID: 87762854
• Molecular Formula: C29H38N4O8S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.24
• IUPAC Name: [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate
• SMILES: CCCC(=O)OCC(CO)Oc1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(OC)c(OC)c1OC
• InChI: InChI=1S/C29H38N4O8S/c1-5-6-24(35)40-18-21(17-34)41-23-15-22(25(36-2)27(38-4)26(23)37-3)28-30-31-29(42)33(28)20-9-7-19(8-10-20)16-32-11-13-39-14-12-32/h7-10,15,21,34H,5-6,11-14,16-18H2,1-4H3,(H,31,42)
• InChIKey: SOCCKQNGVFYGDD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate?

The IUPAC name of [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate (CID 87762854) is [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate.

What is the SMILES notation for [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate?

The canonical SMILES for [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate is CCCC(=O)OCC(CO)Oc1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(OC)c(OC)c1OC.

What is the InChIKey of [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate?

The InChIKey is SOCCKQNGVFYGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O8S/c1-5-6-24(35)40-18-21(17-34)41-23-15-22(25(36-2)27(38-4)26(23)37-3)28-30-31-29(42)33(28)20-9-7-19(8-10-20)16-32-11-13-39-14-12-32/h7-10,15,21,34H,5-6,11-14,16-18H2,1-4H3,(H,31,42).

What are the key properties of [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate?

[3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate has a molecular weight of 602.71 g/mol, XLogP of 3.54, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[2,3,4-trimethoxy-5-[4-[4-(morpholin-4-ylmethyl)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]phenoxy]propyl] butanoate is sourced from PubChem (CID 87762854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).