2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole

C15H17Cl2N5S — CID 140978473

IUPAC2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
SMILESCCn1c(CN=[N+]=[N-])nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2N5S/c1-4-22-13(8-19-21-18)20-14(9(2)3)15(22)23-12-6-10(16)5-11(17)7-12/h5-7,9H,4,8H2,1-3H3
InChIKeyIYSDWWMEBUYLAO-UHFFFAOYSA-N
MW370.31 g/mol
LogP6.29
Rot. Bonds6

About 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole

2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole (PubChem CID 140978473) has the molecular formula C15H17Cl2N5S and a molecular weight of 370.31 g/mol. Its IUPAC name is 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
PubChem CID140978473
Molecular FormulaC15H17Cl2N5S
Molecular Weight370.31 g/mol
Exact Mass369.06
IUPAC Name2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole
SMILESCCn1c(CN=[N+]=[N-])nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2N5S/c1-4-22-13(8-19-21-18)20-14(9(2)3)15(22)23-12-6-10(16)5-11(17)7-12/h5-7,9H,4,8H2,1-3H3
InChIKeyIYSDWWMEBUYLAO-UHFFFAOYSA-N
XLogP6.29
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.31
LogP ≤ 56.29
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-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
The IUPAC name of 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole (CID 140978473) is 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole is CCn1c(CN=[N+]=[N-])nc(C(C)C)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
The InChIKey is IYSDWWMEBUYLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N5S/c1-4-22-13(8-19-21-18)20-14(9(2)3)15(22)23-12-6-10(16)5-11(17)7-12/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole?
2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole has a molecular weight of 370.31 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-4-propan-2-ylimidazole is sourced from PubChem (CID 140978473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).