2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

C20H31IN6OS — CID 111677057

About 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide

2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111677057) has the molecular formula C20H31IN6OS and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
• PubChem CID: 111677057
• Molecular Formula: C20H31IN6OS
• Molecular Weight: 530.48 g/mol
• Exact Mass: 530.13
• IUPAC Name: 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C)Sc1ccccc1.I
• InChI: InChI=1S/C20H30N6OS.HI/c1-16(28-17-9-4-3-5-10-17)15-23-19(21-2)22-12-8-14-26-20(27)25-13-7-6-11-18(25)24-26;/h3-5,9-10,16H,6-8,11-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: RFEZYUNAAOUBQY-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.48
LogP ≤ 5	2.73
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-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide (CID 111677057) is 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C)Sc1ccccc1.I.

What is the InChIKey of 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?

The InChIKey is RFEZYUNAAOUBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS.HI/c1-16(28-17-9-4-3-5-10-17)15-23-19(21-2)22-12-8-14-26-20(27)25-13-7-6-11-18(25)24-26;/h3-5,9-10,16H,6-8,11-15H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide?

2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111677057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).