2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C19H20ClN5O2S — CID 112780132

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 112780132) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 112780132
• Molecular Formula: C19H20ClN5O2S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.10
• IUPAC Name: 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C19H20ClN5O2S/c1-27-12-2-9-22-17(26)13-28-19-24-23-18(14-7-10-21-11-8-14)25(19)16-5-3-15(20)4-6-16/h3-8,10-11H,2,9,12-13H2,1H3,(H,22,26)
• InChIKey: IYRDVCCFOURXMZ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	3.23
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 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 112780132) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1.

What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The InChIKey is IYRDVCCFOURXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-27-12-2-9-22-17(26)13-28-19-24-23-18(14-7-10-21-11-8-14)25(19)16-5-3-15(20)4-6-16/h3-8,10-11H,2,9,12-13H2,1H3,(H,22,26).

What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 417.92 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 112780132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).