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

C15H17F2N5S — CID 140978454

IUPAC2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(C)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2N5S/c1-9(2)14-15(22(3)13(20-14)4-5-19-21-18)23-12-7-10(16)6-11(17)8-12/h6-9H,4-5H2,1-3H3
InChIKeyFISDVPQRKIEBQO-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.83
Rot. Bonds6

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

2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole (PubChem CID 140978454) has the molecular formula C15H17F2N5S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
PubChem CID140978454
Molecular FormulaC15H17F2N5S
Molecular Weight337.40 g/mol
Exact Mass337.12
IUPAC Name2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CCN=[N+]=[N-])n(C)c1Sc1cc(F)cc(F)c1
InChIInChI=1S/C15H17F2N5S/c1-9(2)14-15(22(3)13(20-14)4-5-19-21-18)23-12-7-10(16)6-11(17)8-12/h6-9H,4-5H2,1-3H3
InChIKeyFISDVPQRKIEBQO-UHFFFAOYSA-N
XLogP4.83
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.83
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-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The IUPAC name of 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole (CID 140978454) is 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole is CC(C)c1nc(CCN=[N+]=[N-])n(C)c1Sc1cc(F)cc(F)c1.
What is the InChIKey of 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The InChIKey is FISDVPQRKIEBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N5S/c1-9(2)14-15(22(3)13(20-14)4-5-19-21-18)23-12-7-10(16)6-11(17)8-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
2-(2-azidoethyl)-5-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole has a molecular weight of 337.40 g/mol, XLogP of 4.83, 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-(3,5-difluorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole is sourced from PubChem (CID 140978454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).