CAS 423768-38-1|5-(Chlorocarbonyl)-1-methyl-1H-benzotriazole|1-Methyl-1H-benzotriazole-5-carbonyl chloride|1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride|1-methyl-1,2,3-benzotriazole-5-carbonyl...

General Information

Structure

Molecular Formula

C₈H₆ClN₃O

Molecular Mass

195.60574

Exact Mass

195.01993951

Charge

InChI

InChI=1S/C8H6ClN3O/c1-12-7-3-2-5(8(9)13)4-6(7)10-11-12/h2-4H,1H3

InChIKey

WNWYKNCOAJIRNK-UHFFFAOYSA-N

Canonic Smiles

ClC(=O)c1ccc2c(c1)nnn2C

Isomeric Smiles

n1nc2c(ccc(c2)C(=O)Cl)n1C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.6158704

LogD (pH = 7.4)

1.6158708

Log P

1.6158708

Molar Refractivity

60.3888

Polarizability

19.297405

Polar Surface Area

47.78

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

5-(Chlorocarbonyl)-1-methyl-1H-benzotriazole1-Methyl-1H-benzotriazole-5-carbonyl chloride

IUPAC name

1-methyl-1H-1,2,3-benzotriazole-5-carbonyl chloride

IUPAC Traditional name

1-methyl-1,2,3-benzotriazole-5-carbonyl chloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

Corrosive

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC name

• IUPAC Traditional name

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:80743