2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole

C14H16ClN5S — CID 140978488

IUPAC2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CN=[N+]=[N-])n(C)c1Sc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN5S/c1-9(2)13-14(20(3)12(18-13)8-17-19-16)21-11-6-4-5-10(15)7-11/h4-7,9H,8H2,1-3H3
InChIKeyBHUFMXNPGOAZPV-UHFFFAOYSA-N
MW321.84 g/mol
LogP5.16
Rot. Bonds5

About 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole

2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole (PubChem CID 140978488) has the molecular formula C14H16ClN5S and a molecular weight of 321.84 g/mol. Its IUPAC name is 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole.

Molecular Properties

Compound Name2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
PubChem CID140978488
Molecular FormulaC14H16ClN5S
Molecular Weight321.84 g/mol
Exact Mass321.08
IUPAC Name2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole
SMILESCC(C)c1nc(CN=[N+]=[N-])n(C)c1Sc1cccc(Cl)c1
InChIInChI=1S/C14H16ClN5S/c1-9(2)13-14(20(3)12(18-13)8-17-19-16)21-11-6-4-5-10(15)7-11/h4-7,9H,8H2,1-3H3
InChIKeyBHUFMXNPGOAZPV-UHFFFAOYSA-N
XLogP5.16
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.84
LogP ≤ 55.16
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-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The IUPAC name of 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole (CID 140978488) is 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole.
What is the SMILES notation for 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The canonical SMILES for 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole is CC(C)c1nc(CN=[N+]=[N-])n(C)c1Sc1cccc(Cl)c1.
What is the InChIKey of 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
The InChIKey is BHUFMXNPGOAZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5S/c1-9(2)13-14(20(3)12(18-13)8-17-19-16)21-11-6-4-5-10(15)7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole?
2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole has a molecular weight of 321.84 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-5-(3-chlorophenyl)sulfanyl-1-methyl-4-propan-2-ylimidazole is sourced from PubChem (CID 140978488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).