bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate

C28H34Cl2FeN14O8 — CID 139162124

About bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate

bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate (PubChem CID 139162124) has the molecular formula C28H34Cl2FeN14O8 and a molecular weight of 821.42 g/mol. Its IUPAC name is bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate.

Molecular Properties

• Compound Name: bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate
• PubChem CID: 139162124
• Molecular Formula: C28H34Cl2FeN14O8
• Molecular Weight: 821.42 g/mol
• Exact Mass: 820.14
• IUPAC Name: bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate
• SMILES: CCCCn1cc(-c2cc(N)cc(-n3cccn3)n2)nn1.CCCCn1cc(-c2cc(N)cc(-n3cccn3)n2)nn1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C14H17N7.2ClHO4.Fe/c2*1-2-3-6-20-10-13(18-19-20)12-8-11(15)9-14(17-12)21-7-4-5-16-21;2*2-1(3,4)5;/h2*4-5,7-10H,2-3,6H2,1H3,(H2,15,17);2*(H,2,3,4,5);/q;;;;+2/p-2
• InChIKey: GVEHYMSLIHFIDR-UHFFFAOYSA-L
• XLogP: -5.70
• TPSA: 359.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.42
LogP ≤ 5	-5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate?

The IUPAC name of bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate (CID 139162124) is bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate.

What is the SMILES notation for bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate?

The canonical SMILES for bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate is CCCCn1cc(-c2cc(N)cc(-n3cccn3)n2)nn1.CCCCn1cc(-c2cc(N)cc(-n3cccn3)n2)nn1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate?

The InChIKey is GVEHYMSLIHFIDR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17N7.2ClHO4.Fe/c2*1-2-3-6-20-10-13(18-19-20)12-8-11(15)9-14(17-12)21-7-4-5-16-21;2*2-1(3,4)5;/h2*4-5,7-10H,2-3,6H2,1H3,(H2,15,17);2*(H,2,3,4,5);/q;;;;+2/p-2.

What are the key properties of bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate?

bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate has a molecular weight of 821.42 g/mol, XLogP of -5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(1-butyltriazol-4-yl)-6-pyrazol-1-ylpyridin-4-amine);iron(2+);diperchlorate is sourced from PubChem (CID 139162124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).