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

C17H19N5O3S — CID 8971120

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 8971120) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
• PubChem CID: 8971120
• Molecular Formula: C17H19N5O3S
• Molecular Weight: 373.44 g/mol
• Exact Mass: 373.12
• IUPAC Name: 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C2CC2)n1C1CC1
• InChI: InChI=1S/C17H19N5O3S/c1-10-8-13(22(24)25)6-7-14(10)18-15(23)9-26-17-20-19-16(11-2-3-11)21(17)12-4-5-12/h6-8,11-12H,2-5,9H2,1H3,(H,18,23)
• InChIKey: JFMLRBGCQRRQAU-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.44
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 8971120) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C2CC2)n1C1CC1.

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

The InChIKey is JFMLRBGCQRRQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10-8-13(22(24)25)6-7-14(10)18-15(23)9-26-17-20-19-16(11-2-3-11)21(17)12-4-5-12/h6-8,11-12H,2-5,9H2,1H3,(H,18,23).

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 373.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 8971120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).