1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H25IN6OS — CID 111182721

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111182721) has the molecular formula C19H25IN6OS and a molecular weight of 512.42 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111182721
• Molecular Formula: C19H25IN6OS
• Molecular Weight: 512.42 g/mol
• Exact Mass: 512.09
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(\NCc2cccs2)NCc2nnc(C)n2C)cc1.I
• InChI: InChI=1S/C19H24N6OS.HI/c1-14-23-24-18(25(14)2)13-22-19(21-12-17-5-4-10-27-17)20-11-15-6-8-16(26-3)9-7-15;/h4-10H,11-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: MUBINOIJDPYFTJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.42
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111182721) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is COc1ccc(C/N=C(\NCc2cccs2)NCc2nnc(C)n2C)cc1.I.

What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is MUBINOIJDPYFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS.HI/c1-14-23-24-18(25(14)2)13-22-19(21-12-17-5-4-10-27-17)20-11-15-6-8-16(26-3)9-7-15;/h4-10H,11-13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 512.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111182721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).