propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate

C25H30N4O4S — CID 55455321

About propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate

propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate (PubChem CID 55455321) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate
• PubChem CID: 55455321
• Molecular Formula: C25H30N4O4S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.20
• IUPAC Name: propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate
• SMILES: COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(CC(=O)OC(C)C)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C25H30N4O4S/c1-16(2)33-23(31)15-21(18-7-5-17(3)6-8-18)26-22(30)13-14-29-24(27-28-25(29)34)19-9-11-20(32-4)12-10-19/h5-12,16,21H,13-15H2,1-4H3,(H,26,30)(H,28,34)
• InChIKey: RPRWNCGBAPFXFM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate?

The IUPAC name of propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate (CID 55455321) is propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate.

What is the SMILES notation for propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate?

The canonical SMILES for propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(CC(=O)OC(C)C)c2ccc(C)cc2)cc1.

What is the InChIKey of propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate?

The InChIKey is RPRWNCGBAPFXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-16(2)33-23(31)15-21(18-7-5-17(3)6-8-18)26-22(30)13-14-29-24(27-28-25(29)34)19-9-11-20(32-4)12-10-19/h5-12,16,21H,13-15H2,1-4H3,(H,26,30)(H,28,34).

What are the key properties of propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate?

propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate has a molecular weight of 482.61 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55455321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).