2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

C23H28N4O2S — CID 55525464

About 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (PubChem CID 55525464) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.

Molecular Properties

• Compound Name: 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
• PubChem CID: 55525464
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
• SMILES: COCCCNC(=O)C(C)Sc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C23H28N4O2S/c1-16-11-12-20(15-17(16)2)27-21(19-9-6-5-7-10-19)25-26-23(27)30-18(3)22(28)24-13-8-14-29-4/h5-7,9-12,15,18H,8,13-14H2,1-4H3,(H,24,28)
• InChIKey: KCSLHWODRNANPI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

The IUPAC name of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide (CID 55525464) is 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide.

What is the SMILES notation for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

The canonical SMILES for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Sc1nnc(-c2ccccc2)n1-c1ccc(C)c(C)c1.

What is the InChIKey of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

The InChIKey is KCSLHWODRNANPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-16-11-12-20(15-17(16)2)27-21(19-9-6-5-7-10-19)25-26-23(27)30-18(3)22(28)24-13-8-14-29-4/h5-7,9-12,15,18H,8,13-14H2,1-4H3,(H,24,28).

What are the key properties of 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide?

2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 55525464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).