CAS 136-85-6|5-METHYLBENZOTRIAZOLE|5-methyl-1H-1,2,3-benzotriazole|1H-benzotriazole, 5-methyl-|5-Methyl-1H-benzotriazole|5-甲基-1H-苯并三唑|6-Methyl-1,2,3-benzotriazole|NSC 122012|5-Tolyltriazole|5-...

General Information

Structure

Molecular Formula

C₇H₇N₃

Molecular Mass

133.15058

Exact Mass

133.06399724

Charge

InChI

InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)

InChIKey

LRUDIIUSNGCQKF-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc2c(c1)nn[nH]2

Isomeric Smiles

Cc1ccc2[nH]nnc2c1

Calculated Properties

JChem

LogD (pH = 7.4)

1.80

LogD (pH = 5.5)

1.81

Log P

1.81

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

8.86

Polar Surface Area

41.57

Polarizability

13.59

Molar Refractivity

39.10

LOG S

-1.76

Data Source

Names and Identifiers

Synonyms

5-METHYLBENZOTRIAZOLE5-Methyl-1H-benzotriazole5-甲基-1H-苯并三唑6-Methyl-1,2,3-benzotriazoleNSC 1220125-Tolyltriazole5-Methyl-1H-benzo[d][1,2,3]triazoleTolutriazole6-Tolyltriazole6-Methyl-1H-benzotriazole5-甲基-1H-苯三唑5-Methyl-1,2,3-benzotriazoleTTA5-Methyl-1H-benzo[d][1,2,3]triazole5-methyl-1h-benzotriazole5-TolyltriazoleTolutriazole5-methyl-1H-benzotriazole

IUPAC name

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

IUPAC Traditional name

1H-benzotriazole, 5-methyl-

Names and Identifiers

Registration numbers

EC Number

205-265-8

CAS Number

136-85-6

PubChem SID

16209510724851750223447956