3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine

C20H21N7O2S — CID 22130047

IUPAC3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N7O2S/c1-14(2)19-20(30-17-7-3-6-16(11-17)27(28)29)26(13-15-5-4-9-22-12-15)18(24-19)8-10-23-25-21/h3-7,9,11-12,14H,8,10,13H2,1-2H3
InChIKeyQEVGZSLCHUKYFZ-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.36
Rot. Bonds9

About 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine

3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine (PubChem CID 22130047) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
PubChem CID22130047
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N7O2S/c1-14(2)19-20(30-17-7-3-6-16(11-17)27(28)29)26(13-15-5-4-9-22-12-15)18(24-19)8-10-23-25-21/h3-7,9,11-12,14H,8,10,13H2,1-2H3
InChIKeyQEVGZSLCHUKYFZ-UHFFFAOYSA-N
XLogP5.36
TPSA122.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
The IUPAC name of 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine (CID 22130047) is 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine is CC(C)c1nc(CCN=[N+]=[N-])n(Cc2cccnc2)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
The InChIKey is QEVGZSLCHUKYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-14(2)19-20(30-17-7-3-6-16(11-17)27(28)29)26(13-15-5-4-9-22-12-15)18(24-19)8-10-23-25-21/h3-7,9,11-12,14H,8,10,13H2,1-2H3.
What are the key properties of 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine?
3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine has a molecular weight of 423.50 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-azidoethyl)-5-(3-nitrophenyl)sulfanyl-4-propan-2-ylimidazol-1-yl]methyl]pyridine is sourced from PubChem (CID 22130047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).