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

C19H23ClN6O3S — CID 16961462

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

N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 16961462) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 16961462
• Molecular Formula: C19H23ClN6O3S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.12
• IUPAC Name: N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC1CCN(c2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])n2C2CC2)CC1
• InChI: InChI=1S/C19H23ClN6O3S/c1-12-6-8-24(9-7-12)18-22-23-19(25(18)14-3-4-14)30-11-17(27)21-15-10-13(20)2-5-16(15)26(28)29/h2,5,10,12,14H,3-4,6-9,11H2,1H3,(H,21,27)
• InChIKey: ICMXYXQCRUEWBP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	4.14
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-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 16961462) is N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC1CCN(c2nnc(SCC(=O)Nc3cc(Cl)ccc3[N+](=O)[O-])n2C2CC2)CC1.

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

The InChIKey is ICMXYXQCRUEWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c1-12-6-8-24(9-7-12)18-22-23-19(25(18)14-3-4-14)30-11-17(27)21-15-10-13(20)2-5-16(15)26(28)29/h2,5,10,12,14H,3-4,6-9,11H2,1H3,(H,21,27).

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

N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 450.95 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-nitrophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 16961462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).