2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

C20H27IN6S — CID 111957712

About 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111957712) has the molecular formula C20H27IN6S and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111957712
• Molecular Formula: C20H27IN6S
• Molecular Weight: 510.45 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCc1ccc(CN/C(=N\Cc2ccccc2)NCc2nnc(C)n2C)s1.I
• InChI: InChI=1S/C20H26N6S.HI/c1-4-17-10-11-18(27-17)13-22-20(21-12-16-8-6-5-7-9-16)23-14-19-25-24-15(2)26(19)3;/h5-11H,4,12-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: GZQDJXUETVVAOE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.45
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111957712) is 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is CCc1ccc(CN/C(=N\Cc2ccccc2)NCc2nnc(C)n2C)s1.I.

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

The InChIKey is GZQDJXUETVVAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6S.HI/c1-4-17-10-11-18(27-17)13-22-20(21-12-16-8-6-5-7-9-16)23-14-19-25-24-15(2)26(19)3;/h5-11H,4,12-14H2,1-3H3,(H2,21,22,23);1H.

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

2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 510.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111957712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).