3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazole|3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4...

General Information

Structure

Molecular Formula

C₁₅H₁₅Cl₂N₅S

Molecular Mass

368.2841

Exact Mass

367.04252187

Charge

InChI

InChI=1S/C15H15Cl2N5S/c1-10-4-3-5-11(6-10)8-23-15-20-19-12(21(15)2)7-22-9-18-13(16)14(22)17/h3-6,9H,7-8H2,1-2H3

InChIKey

FNIYUOXDHHVVJM-UHFFFAOYSA-N

Canonic Smiles

Cc1cccc(c1)CSc1nnc(n1C)Cn1cnc(c1Cl)Cl

Isomeric Smiles

n1(c(nnc1SCc1cccc(c1)C)Cn1c(c(Cl)nc1)Cl)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

3.609155

LogD (pH = 7.4)

3.610687

Log P

3.6107066

Molar Refractivity

98.524

Polarizability

36.386616

Polar Surface Area

48.53

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazole

IUPAC Traditional name

3-[(4,5-dichloroimidazol-1-yl)methyl]-4-methyl-5-{[(3-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazole

Synonyms

3-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-4-methyl-5-[(3-methylbenzyl)thio]-4H-1,2,4-triazole

Names and Identifiers

Registration numbers

MDL Number

MFCD00178190

PubChem CID

2778705

PubChem SID

162069651

Registration numbers

Properties

No Data Available

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Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:82532