N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide

C25H34N4O3S — CID 67560055

About N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide

N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide (PubChem CID 67560055) has the molecular formula C25H34N4O3S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
• PubChem CID: 67560055
• Molecular Formula: C25H34N4O3S
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.24
• IUPAC Name: N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide
• SMILES: COCCNC(=O)CCCCc1nnc(SCC2=CC=CC(C)C2)n1-c1cccc(OC)c1
• InChI: InChI=1S/C25H34N4O3S/c1-19-8-6-9-20(16-19)18-33-25-28-27-23(12-4-5-13-24(30)26-14-15-31-2)29(25)21-10-7-11-22(17-21)32-3/h6-11,17,19H,4-5,12-16,18H2,1-3H3,(H,26,30)
• InChIKey: HJIZZULBVPQDFT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	4.37
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-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide?

The IUPAC name of N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide (CID 67560055) is N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide.

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

The canonical SMILES for N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide is COCCNC(=O)CCCCc1nnc(SCC2=CC=CC(C)C2)n1-c1cccc(OC)c1.

What is the InChIKey of N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide?

The InChIKey is HJIZZULBVPQDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3S/c1-19-8-6-9-20(16-19)18-33-25-28-27-23(12-4-5-13-24(30)26-14-15-31-2)29(25)21-10-7-11-22(17-21)32-3/h6-11,17,19H,4-5,12-16,18H2,1-3H3,(H,26,30).

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

N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide has a molecular weight of 470.64 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[4-(3-methoxyphenyl)-5-[(5-methylcyclohexa-1,3-dien-1-yl)methylsulfanyl]-1,2,4-triazol-3-yl]pentanamide is sourced from PubChem (CID 67560055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).