2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

C21H36IN7OS — CID 111770421

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111770421) has the molecular formula C21H36IN7OS and a molecular weight of 561.54 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
• PubChem CID: 111770421
• Molecular Formula: C21H36IN7OS
• Molecular Weight: 561.54 g/mol
• Exact Mass: 561.17
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
• SMILES: CSCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C21H35N7OS.HI/c1-17-25-26-20(27(17)2)16-24-21(22-10-8-14-30-3)23-15-18(19-9-7-13-29-19)28-11-5-4-6-12-28;/h7,9,13,18H,4-6,8,10-12,14-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: CKPSBODBIGXDRD-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 83.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide (CID 111770421) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is CSCCCN/C(=N\Cc1nnc(C)n1C)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?

The InChIKey is CKPSBODBIGXDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7OS.HI/c1-17-25-26-20(27(17)2)16-24-21(22-10-8-14-30-3)23-15-18(19-9-7-13-29-19)28-11-5-4-6-12-28;/h7,9,13,18H,4-6,8,10-12,14-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 561.54 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111770421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).