2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

C20H23N7O3S — CID 3167785

About 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide

2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (PubChem CID 3167785) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• PubChem CID: 3167785
• Molecular Formula: C20H23N7O3S
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.16
• IUPAC Name: 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
• SMILES: CN(C)CCCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1
• InChI: InChI=1S/C20H23N7O3S/c1-25(2)11-4-12-26-19(15-7-9-21-10-8-15)23-24-20(26)31-14-18(28)22-16-5-3-6-17(13-16)27(29)30/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,22,28)
• InChIKey: VHCRTQYZHNTZAQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide (CID 3167785) is 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is CN(C)CCCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccncc1.

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

The InChIKey is VHCRTQYZHNTZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-25(2)11-4-12-26-19(15-7-9-21-10-8-15)23-24-20(26)31-14-18(28)22-16-5-3-6-17(13-16)27(29)30/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,22,28).

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

2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide has a molecular weight of 441.52 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-(dimethylamino)propyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 3167785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).