N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H30N4OS — CID 55448111

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 55448111) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 55448111
• Molecular Formula: C18H30N4OS
• Molecular Weight: 350.53 g/mol
• Exact Mass: 350.21
• IUPAC Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)C2CC3CCC2C3)n1CC(C)C
• InChI: InChI=1S/C18H30N4OS/c1-12(2)11-22-16(20-21-18(22)24-3)5-4-8-19-17(23)15-10-13-6-7-14(15)9-13/h12-15H,4-11H2,1-3H3,(H,19,23)
• InChIKey: COGUDEATVYLUAR-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.53
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 55448111) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide is CSc1nnc(CCCNC(=O)C2CC3CCC2C3)n1CC(C)C.

What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is COGUDEATVYLUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-12(2)11-22-16(20-21-18(22)24-3)5-4-8-19-17(23)15-10-13-6-7-14(15)9-13/h12-15H,4-11H2,1-3H3,(H,19,23).

What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide?

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 350.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 55448111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).