1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

C19H39IN6S — CID 111943090

About 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide

1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (PubChem CID 111943090) has the molecular formula C19H39IN6S and a molecular weight of 510.53 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111943090
• Molecular Formula: C19H39IN6S
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.20
• IUPAC Name: 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCCC(C)C.I
• InChI: InChI=1S/C19H38N6S.HI/c1-7-20-18(21-12-8-10-15(2)3)22-13-9-11-17-23-24-19(26-6)25(17)14-16(4)5;/h15-16H,7-14H2,1-6H3,(H2,20,21,22);1H
• InChIKey: SVLTZKATJHDPRE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide (CID 111943090) is 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc(SC)n1CC(C)C)NCCCC(C)C.I.

What is the InChIKey of 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

The InChIKey is SVLTZKATJHDPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N6S.HI/c1-7-20-18(21-12-8-10-15(2)3)22-13-9-11-17-23-24-19(26-6)25(17)14-16(4)5;/h15-16H,7-14H2,1-6H3,(H2,20,21,22);1H.

What are the key properties of 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide?

1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide has a molecular weight of 510.53 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(4-methylpentyl)-2-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111943090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).