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

C26H32N4O2S — CID 69250725

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

N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide (PubChem CID 69250725) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
• PubChem CID: 69250725
• Molecular Formula: C26H32N4O2S
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.22
• IUPAC Name: N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide
• SMILES: C=CCn1c(SCc2cccc(C)c2)nnc1C(C)CCC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C26H32N4O2S/c1-5-15-30-25(28-29-26(30)33-18-21-10-8-9-19(2)16-21)20(3)13-14-24(31)27-17-22-11-6-7-12-23(22)32-4/h5-12,16,20H,1,13-15,17-18H2,2-4H3,(H,27,31)
• InChIKey: VEMMKTMQWHGZPB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide (CID 69250725) is N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide.

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

The canonical SMILES for N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide is C=CCn1c(SCc2cccc(C)c2)nnc1C(C)CCC(=O)NCc1ccccc1OC.

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

The InChIKey is VEMMKTMQWHGZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-5-15-30-25(28-29-26(30)33-18-21-10-8-9-19(2)16-21)20(3)13-14-24(31)27-17-22-11-6-7-12-23(22)32-4/h5-12,16,20H,1,13-15,17-18H2,2-4H3,(H,27,31).

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

N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 464.64 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methoxyphenyl)methyl]-4-[5-[(3-methylphenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 69250725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).