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

C18H22N6O4S — CID 16961422

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

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 16961422) has the molecular formula C18H22N6O4S and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 16961422
• Molecular Formula: C18H22N6O4S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.14
• IUPAC Name: 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1
• InChI: InChI=1S/C18H22N6O4S/c1-12-10-14(24(26)27)4-5-15(12)19-16(25)11-29-18-21-20-17(23(18)13-2-3-13)22-6-8-28-9-7-22/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,19,25)
• InChIKey: HDTGTGBSGWPMGY-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 115.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	2.40
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-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 16961422) is 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(N2CCOCC2)n1C1CC1.

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

The InChIKey is HDTGTGBSGWPMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4S/c1-12-10-14(24(26)27)4-5-15(12)19-16(25)11-29-18-21-20-17(23(18)13-2-3-13)22-6-8-28-9-7-22/h4-5,10,13H,2-3,6-9,11H2,1H3,(H,19,25).

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

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 418.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 16961422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).