N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H23N5O3S2 — CID 19720635

About N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19720635) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19720635
• Molecular Formula: C20H23N5O3S2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C(C)C)cs1
• InChI: InChI=1S/C20H23N5O3S2/c1-12(2)17-9-14(10-29-17)19-22-23-20(24(19)13(3)4)30-11-18(26)21-15-7-5-6-8-16(15)25(27)28/h5-10,12-13H,11H2,1-4H3,(H,21,26)
• InChIKey: JFQDMJUPKAINKH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19720635) is N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)c1cc(-c2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2C(C)C)cs1.

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

The InChIKey is JFQDMJUPKAINKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-12(2)17-9-14(10-29-17)19-22-23-20(24(19)13(3)4)30-11-18(26)21-15-7-5-6-8-16(15)25(27)28/h5-10,12-13H,11H2,1-4H3,(H,21,26).

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

N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 445.57 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-nitrophenyl)-2-[[4-propan-2-yl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19720635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).