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

C18H30N4O3S — CID 120672864

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

4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672864) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 120672864
• Molecular Formula: C18H30N4O3S
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.20
• IUPAC Name: 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid
• SMILES: CSc1nnc(CCCNC(=O)C2CCC(C(=O)O)CC2)n1CC(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-12(2)11-22-15(20-21-18(22)26-3)5-4-10-19-16(23)13-6-8-14(9-7-13)17(24)25/h12-14H,4-11H2,1-3H3,(H,19,23)(H,24,25)
• InChIKey: CRVDIYKFOSXZJE-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672864) is 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid is CSc1nnc(CCCNC(=O)C2CCC(C(=O)O)CC2)n1CC(C)C.

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

The InChIKey is CRVDIYKFOSXZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-12(2)11-22-15(20-21-18(22)26-3)5-4-10-19-16(23)13-6-8-14(9-7-13)17(24)25/h12-14H,4-11H2,1-3H3,(H,19,23)(H,24,25).

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

4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 382.53 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).