2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole

C15H18FN5S — CID 140978530

IUPAC2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(C)c1Sc1cccc(F)c1
InChIInChI=1S/C15H18FN5S/c1-10(2)14-15(22-12-6-4-5-11(16)9-12)21(3)13(19-14)7-8-18-20-17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyOKDSIQSYNIYERQ-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.69
Rot. Bonds6

About 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole

2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole (PubChem CID 140978530) has the molecular formula C15H18FN5S and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
PubChem CID140978530
Molecular FormulaC15H18FN5S
Molecular Weight319.41 g/mol
Exact Mass319.13
IUPAC Name2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(C)c1Sc1cccc(F)c1
InChIInChI=1S/C15H18FN5S/c1-10(2)14-15(22-12-6-4-5-11(16)9-12)21(3)13(19-14)7-8-18-20-17/h4-6,9-10H,7-8H2,1-3H3
InChIKeyOKDSIQSYNIYERQ-UHFFFAOYSA-N
XLogP4.69
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The IUPAC name of 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole (CID 140978530) is 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole is CC(C)c1nc(CCN=[N+]=[N-])n(C)c1Sc1cccc(F)c1.
What is the InChIKey of 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The InChIKey is OKDSIQSYNIYERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5S/c1-10(2)14-15(22-12-6-4-5-11(16)9-12)21(3)13(19-14)7-8-18-20-17/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole has a molecular weight of 319.41 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethyl)-5-(3-fluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole is sourced from PubChem (CID 140978530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).