5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid

C16H22N6O3S — CID 120685121

About 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid

5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 120685121) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
• PubChem CID: 120685121
• Molecular Formula: C16H22N6O3S
• Molecular Weight: 378.46 g/mol
• Exact Mass: 378.15
• IUPAC Name: 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid
• SMILES: CSc1nnc(CCCNC(=O)c2cnc(C(=O)O)cn2)n1CC(C)C
• InChI: InChI=1S/C16H22N6O3S/c1-10(2)9-22-13(20-21-16(22)26-3)5-4-6-17-14(23)11-7-19-12(8-18-11)15(24)25/h7-8,10H,4-6,9H2,1-3H3,(H,17,23)(H,24,25)
• InChIKey: GYWFVQYEYXWCLL-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.46
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid?

The IUPAC name of 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid (CID 120685121) is 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid?

The canonical SMILES for 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid is CSc1nnc(CCCNC(=O)c2cnc(C(=O)O)cn2)n1CC(C)C.

What is the InChIKey of 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid?

The InChIKey is GYWFVQYEYXWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-10(2)9-22-13(20-21-16(22)26-3)5-4-6-17-14(23)11-7-19-12(8-18-11)15(24)25/h7-8,10H,4-6,9H2,1-3H3,(H,17,23)(H,24,25).

What are the key properties of 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid?

5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 378.46 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 120685121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).