5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole

C22H22ClN9 — CID 163322110

About 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole

5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole (PubChem CID 163322110) has the molecular formula C22H22ClN9 and a molecular weight of 451.96 g/mol. Its IUPAC name is 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole.

Molecular Properties

• Compound Name: 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole
• PubChem CID: 163322110
• Molecular Formula: C22H22ClN9
• Molecular Weight: 451.96 g/mol
• Exact Mass: 451.19
• IUPAC Name: 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole
• SMILES: [2H]c1c([2H])c(-c2ccccc2-c2nn[nH]n2)c([2H])c([2H])c1Cn1c(CCCC)nc(CN=[N+]=[N-])c1Cl
• InChI: InChI=1S/C22H22ClN9/c1-2-3-8-20-26-19(13-25-29-24)21(23)32(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-27-30-31-28-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,27,28,30,31)/i9D,10D,11D,12D
• InChIKey: QLFXDYKCKIZVIT-IRYCTXJYSA-N
• XLogP: 5.58
• TPSA: 121.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.96
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole?

The IUPAC name of 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole (CID 163322110) is 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole.

What is the SMILES notation for 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole?

The canonical SMILES for 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole is [2H]c1c([2H])c(-c2ccccc2-c2nn[nH]n2)c([2H])c([2H])c1Cn1c(CCCC)nc(CN=[N+]=[N-])c1Cl.

What is the InChIKey of 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole?

The InChIKey is QLFXDYKCKIZVIT-IRYCTXJYSA-N. The full InChI is InChI=1S/C22H22ClN9/c1-2-3-8-20-26-19(13-25-29-24)21(23)32(20)14-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-27-30-31-28-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,27,28,30,31)/i9D,10D,11D,12D.

What are the key properties of 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole?

5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole has a molecular weight of 451.96 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[4-(azidomethyl)-2-butyl-5-chloroimidazol-1-yl]methyl]-2,3,5,6-tetradeuteriophenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 163322110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).