N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide

C19H22Cl2IN7O — CID 70964435

About N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide (PubChem CID 70964435) has the molecular formula C19H22Cl2IN7O and a molecular weight of 562.24 g/mol. Its IUPAC name is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide.

Molecular Properties

• Compound Name: N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide
• PubChem CID: 70964435
• Molecular Formula: C19H22Cl2IN7O
• Molecular Weight: 562.24 g/mol
• Exact Mass: 561.03
• IUPAC Name: N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide
• SMILES: Nc1ncc(CCCCCc2cn(CCNC(=O)c3c(Cl)cc(Cl)cc3I)nn2)[nH]1
• InChI: InChI=1S/C19H22Cl2IN7O/c20-12-8-15(21)17(16(22)9-12)18(30)24-6-7-29-11-14(27-28-29)5-3-1-2-4-13-10-25-19(23)26-13/h8-11H,1-7H2,(H,24,30)(H3,23,25,26)
• InChIKey: ZICBXCFIRRVJOK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 114.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.24
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide?

The IUPAC name of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide (CID 70964435) is N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide.

What is the SMILES notation for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide?

The canonical SMILES for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide is Nc1ncc(CCCCCc2cn(CCNC(=O)c3c(Cl)cc(Cl)cc3I)nn2)[nH]1.

What is the InChIKey of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide?

The InChIKey is ZICBXCFIRRVJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2IN7O/c20-12-8-15(21)17(16(22)9-12)18(30)24-6-7-29-11-14(27-28-29)5-3-1-2-4-13-10-25-19(23)26-13/h8-11H,1-7H2,(H,24,30)(H3,23,25,26).

What are the key properties of N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide?

N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide has a molecular weight of 562.24 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-2,4-dichloro-6-iodobenzamide is sourced from PubChem (CID 70964435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).