2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C19H29IN6OS — CID 111063958

About 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111063958) has the molecular formula C19H29IN6OS and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111063958
• Molecular Formula: C19H29IN6OS
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.12
• IUPAC Name: 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
• SMILES: COc1cccc(N/C(N)=N/CCCc2nnc(SC)n2C2CCCC2)c1.I
• InChI: InChI=1S/C19H28N6OS.HI/c1-26-16-10-5-7-14(13-16)22-18(20)21-12-6-11-17-23-24-19(27-2)25(17)15-8-3-4-9-15;/h5,7,10,13,15H,3-4,6,8-9,11-12H2,1-2H3,(H3,20,21,22);1H
• InChIKey: NFCPKFXIQCYABC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 90.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111063958) is 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCCc2nnc(SC)n2C2CCCC2)c1.I.

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

The InChIKey is NFCPKFXIQCYABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS.HI/c1-26-16-10-5-7-14(13-16)22-18(20)21-12-6-11-17-23-24-19(27-2)25(17)15-8-3-4-9-15;/h5,7,10,13,15H,3-4,6,8-9,11-12H2,1-2H3,(H3,20,21,22);1H.

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

2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111063958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).