2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide

C20H21ClN4O2S — CID 33176126

About 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide (PubChem CID 33176126) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
• PubChem CID: 33176126
• Molecular Formula: C20H21ClN4O2S
• Molecular Weight: 416.93 g/mol
• Exact Mass: 416.11
• IUPAC Name: 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide
• SMILES: Cc1ccc(-n2cnnc2SCC(=O)NCCCOc2ccccc2)cc1Cl
• InChI: InChI=1S/C20H21ClN4O2S/c1-15-8-9-16(12-18(15)21)25-14-23-24-20(25)28-13-19(26)22-10-5-11-27-17-6-3-2-4-7-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,26)
• InChIKey: VBJACRBLVFPNMN-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.93
LogP ≤ 5	3.91
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-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide?

The IUPAC name of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide (CID 33176126) is 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide.

What is the SMILES notation for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide?

The canonical SMILES for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide is Cc1ccc(-n2cnnc2SCC(=O)NCCCOc2ccccc2)cc1Cl.

What is the InChIKey of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide?

The InChIKey is VBJACRBLVFPNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-15-8-9-16(12-18(15)21)25-14-23-24-20(25)28-13-19(26)22-10-5-11-27-17-6-3-2-4-7-17/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,26).

What are the key properties of 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide?

2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide has a molecular weight of 416.93 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenoxypropyl)acetamide is sourced from PubChem (CID 33176126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).