molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide

C21H24IN7 — CID 166551441

About molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide

molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide (PubChem CID 166551441) has the molecular formula C21H24IN7 and a molecular weight of 501.38 g/mol. Its IUPAC name is molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide.

Molecular Properties

• Compound Name: molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide
• PubChem CID: 166551441
• Molecular Formula: C21H24IN7
• Molecular Weight: 501.38 g/mol
• Exact Mass: 501.11
• IUPAC Name: molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide
• SMILES: I.[H]/N=C(\c1ccncc1)c1ccc(Nc2cccc(Cn3cncn3)c2)cc1N.[H][H].[H][H]
• InChI: InChI=1S/C21H19N7.HI.2H2/c22-20-11-18(4-5-19(20)21(23)16-6-8-24-9-7-16)27-17-3-1-2-15(10-17)12-28-14-25-13-26-28;;;/h1-11,13-14,23,27H,12,22H2;3*1H/b23-21+
• InChIKey: TYMIKMXPQXZZIJ-DPUQHIACSA-N
• XLogP: 4.57
• TPSA: 105.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.38
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide?

The IUPAC name of molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide (CID 166551441) is molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide.

What is the SMILES notation for molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide?

The canonical SMILES for molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide is I.[H]/N=C(\c1ccncc1)c1ccc(Nc2cccc(Cn3cncn3)c2)cc1N.[H][H].[H][H].

What is the InChIKey of molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide?

The InChIKey is TYMIKMXPQXZZIJ-DPUQHIACSA-N. The full InChI is InChI=1S/C21H19N7.HI.2H2/c22-20-11-18(4-5-19(20)21(23)16-6-8-24-9-7-16)27-17-3-1-2-15(10-17)12-28-14-25-13-26-28;;;/h1-11,13-14,23,27H,12,22H2;3*1H/b23-21+;;;.

What are the key properties of molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide?

molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide has a molecular weight of 501.38 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;4-(pyridine-4-carboximidoyl)-1-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzene-1,3-diamine;hydroiodide is sourced from PubChem (CID 166551441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).