N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C25H31N5O3S — CID 43045084

About N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 43045084) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• PubChem CID: 43045084
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
• SMILES: COc1ccc(C(CNC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)N2CCOCC2)cc1
• InChI: InChI=1S/C25H31N5O3S/c1-18-4-3-5-20(16-18)24-27-28-25(34)30(24)11-10-23(31)26-17-22(29-12-14-33-15-13-29)19-6-8-21(32-2)9-7-19/h3-9,16,22H,10-15,17H2,1-2H3,(H,26,31)(H,28,34)
• InChIKey: HMPXXTRNCTZILO-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 84.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	3.50
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 N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The IUPAC name of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 43045084) is N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

What is the SMILES notation for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The canonical SMILES for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(C(CNC(=O)CCn2c(-c3cccc(C)c3)n[nH]c2=S)N2CCOCC2)cc1.

What is the InChIKey of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

The InChIKey is HMPXXTRNCTZILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-18-4-3-5-20(16-18)24-27-28-25(34)30(24)11-10-23(31)26-17-22(29-12-14-33-15-13-29)19-6-8-21(32-2)9-7-19/h3-9,16,22H,10-15,17H2,1-2H3,(H,26,31)(H,28,34).

What are the key properties of N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?

N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 481.62 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 43045084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).