4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

C16H25BrIN7S — CID 111361032

About 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide

4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111361032) has the molecular formula C16H25BrIN7S and a molecular weight of 554.30 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111361032
• Molecular Formula: C16H25BrIN7S
• Molecular Weight: 554.30 g/mol
• Exact Mass: 553.01
• IUPAC Name: 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2ccc(Br)s2)CC1.I
• InChI: InChI=1S/C16H24BrN7S.HI/c1-12-20-21-15(22(12)3)10-19-16(18-2)24-8-6-23(7-9-24)11-13-4-5-14(17)25-13;/h4-5H,6-11H2,1-3H3,(H,18,19);1H
• InChIKey: RUSUDLFAYKBCGQ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.30
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
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 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide (CID 111361032) is 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nnc(C)n1C)N1CCN(Cc2ccc(Br)s2)CC1.I.

What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is RUSUDLFAYKBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN7S.HI/c1-12-20-21-15(22(12)3)10-19-16(18-2)24-8-6-23(7-9-24)11-13-4-5-14(17)25-13;/h4-5H,6-11H2,1-3H3,(H,18,19);1H.

What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide?

4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 554.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-bromothiophen-2-yl)methyl]-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111361032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).