4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine

C30H25IN6O — CID 121282962

About 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine

4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine (PubChem CID 121282962) has the molecular formula C30H25IN6O and a molecular weight of 612.48 g/mol. Its IUPAC name is 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine.

Molecular Properties

• Compound Name: 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine
• PubChem CID: 121282962
• Molecular Formula: C30H25IN6O
• Molecular Weight: 612.48 g/mol
• Exact Mass: 612.11
• IUPAC Name: 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine
• SMILES: COc1ccc(Cn2nnc(-c3ccnc(-c4cn(CCc5cccc6ccccc56)cn4)c3)c2I)cc1
• InChI: InChI=1S/C30H25IN6O/c1-38-25-11-9-21(10-12-25)18-37-30(31)29(34-35-37)24-13-15-32-27(17-24)28-19-36(20-33-28)16-14-23-7-4-6-22-5-2-3-8-26(22)23/h2-13,15,17,19-20H,14,16,18H2,1H3
• InChIKey: MMOOBDAKJRQPGR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 70.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine?

The IUPAC name of 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine (CID 121282962) is 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine.

What is the SMILES notation for 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine?

The canonical SMILES for 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine is COc1ccc(Cn2nnc(-c3ccnc(-c4cn(CCc5cccc6ccccc56)cn4)c3)c2I)cc1.

What is the InChIKey of 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine?

The InChIKey is MMOOBDAKJRQPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25IN6O/c1-38-25-11-9-21(10-12-25)18-37-30(31)29(34-35-37)24-13-15-32-27(17-24)28-19-36(20-33-28)16-14-23-7-4-6-22-5-2-3-8-26(22)23/h2-13,15,17,19-20H,14,16,18H2,1H3.

What are the key properties of 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine?

4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine has a molecular weight of 612.48 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-iodo-1-[(4-methoxyphenyl)methyl]triazol-4-yl]-2-[1-(2-naphthalen-1-ylethyl)imidazol-4-yl]pyridine is sourced from PubChem (CID 121282962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).