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

C15H17N5O3S — CID 8723082

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

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (PubChem CID 8723082) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• PubChem CID: 8723082
• Molecular Formula: C15H17N5O3S
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.11
• IUPAC Name: 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C)n1C1CC1
• InChI: InChI=1S/C15H17N5O3S/c1-9-3-4-12(20(22)23)7-13(9)16-14(21)8-24-15-18-17-10(2)19(15)11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,21)
• InChIKey: YRLSBJRCEYCCIP-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.40
LogP ≤ 5	2.87
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-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide?

The IUPAC name of 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide (CID 8723082) is 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nnc(C)n1C1CC1.

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

The InChIKey is YRLSBJRCEYCCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-9-3-4-12(20(22)23)7-13(9)16-14(21)8-24-15-18-17-10(2)19(15)11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,16,21).

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

2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide has a molecular weight of 347.40 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide is sourced from PubChem (CID 8723082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).