2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide

C20H26N6O3S — CID 42334485

About 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (PubChem CID 42334485) has the molecular formula C20H26N6O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
• PubChem CID: 42334485
• Molecular Formula: C20H26N6O3S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.18
• IUPAC Name: 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
• SMILES: CC1CCN(c2nnc(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)n2C2CC2)CC1
• InChI: InChI=1S/C20H26N6O3S/c1-14-9-11-24(12-10-14)19-21-22-20(25(19)16-5-6-16)30-13-18(27)23(2)15-3-7-17(8-4-15)26(28)29/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3
• InChIKey: FNVCQXZXKMVWQN-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 97.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
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 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide (CID 42334485) is 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is CC1CCN(c2nnc(SCC(=O)N(C)c3ccc([N+](=O)[O-])cc3)n2C2CC2)CC1.

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

The InChIKey is FNVCQXZXKMVWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3S/c1-14-9-11-24(12-10-14)19-21-22-20(25(19)16-5-6-16)30-13-18(27)23(2)15-3-7-17(8-4-15)26(28)29/h3-4,7-8,14,16H,5-6,9-13H2,1-2H3.

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

2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide has a molecular weight of 430.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 42334485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).