6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C7H3Cl3N4S — CID 82219292

IUPAC6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCc1nc2sc(C(Cl)(Cl)Cl)nn2c1C#N
InChIInChI=1S/C7H3Cl3N4S/c1-3-4(2-11)14-6(12-3)15-5(13-14)7(8,9)10/h1H3
InChIKeyNAINPJBUZWNJLT-UHFFFAOYSA-N
MW281.56 g/mol
LogP2.80
Rot. Bonds

About 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 82219292) has the molecular formula C7H3Cl3N4S and a molecular weight of 281.56 g/mol. Its IUPAC name is 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID82219292
Molecular FormulaC7H3Cl3N4S
Molecular Weight281.56 g/mol
Exact Mass279.91
IUPAC Name6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCc1nc2sc(C(Cl)(Cl)Cl)nn2c1C#N
InChIInChI=1S/C7H3Cl3N4S/c1-3-4(2-11)14-6(12-3)15-5(13-14)7(8,9)10/h1H3
InChIKeyNAINPJBUZWNJLT-UHFFFAOYSA-N
XLogP2.80
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.56
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219230
2-(4-chlorophenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219272
6-chloro-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 134612538
6-methyl-2-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219259
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961223
2-(5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)propan-2-ol
CID 146411385
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219003
2-(4-methylphenyl)-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961253
2-phenyl-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219377
2-benzyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219326
6-(4-chlorophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219051
6-tert-butyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961266

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 82219292) is 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is Cc1nc2sc(C(Cl)(Cl)Cl)nn2c1C#N.
What is the InChIKey of 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is NAINPJBUZWNJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl3N4S/c1-3-4(2-11)14-6(12-3)15-5(13-14)7(8,9)10/h1H3.
What are the key properties of 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 281.56 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(trichloromethyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 82219292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).