N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide

C27H36N4O3S — CID 59856139

About N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide

N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide (PubChem CID 59856139) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
• PubChem CID: 59856139
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
• SMILES: COCCCn1c(CCCCC(=O)NCc2ccccc2OC)nnc1SCc1cccc(C)c1
• InChI: InChI=1S/C27H36N4O3S/c1-21-10-8-11-22(18-21)20-35-27-30-29-25(31(27)16-9-17-33-2)14-6-7-15-26(32)28-19-23-12-4-5-13-24(23)34-3/h4-5,8,10-13,18H,6-7,9,14-17,19-20H2,1-3H3,(H,28,32)
• InChIKey: KWWZCLZJFKFFQY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide?

The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide (CID 59856139) is N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide.

What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide?

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide is COCCCn1c(CCCCC(=O)NCc2ccccc2OC)nnc1SCc1cccc(C)c1.

What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide?

The InChIKey is KWWZCLZJFKFFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-21-10-8-11-22(18-21)20-35-27-30-29-25(31(27)16-9-17-33-2)14-6-7-15-26(32)28-19-23-12-4-5-13-24(23)34-3/h4-5,8,10-13,18H,6-7,9,14-17,19-20H2,1-3H3,(H,28,32).

What are the key properties of N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide?

N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 496.68 g/mol, XLogP of 4.95, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-5-[4-(3-methoxypropyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 59856139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).