CAS 52431-78-4|1-(4-Hydroxyphenyl)-5-mercapto-1H-tetrazole|4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenol|4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)phenol|4-(5-Mercapto-1H-1,2,3,4-tetraazol-1-yl)phenol|1-(...

General Information

Structure

Molecular Formula

C₇H₆N₄OS

Molecular Mass

194.21374

Exact Mass

194.02623183

Charge

InChI

InChI=1S/C7H6N4OS/c12-6-3-1-5(2-4-6)11-7(13)8-9-10-11/h1-4,12H,(H,8,10,13)

InChIKey

MOXZSKYLLSPATM-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(cc1)n1nnnc1S

Isomeric Smiles

n1(c2ccc(cc2)O)c(nnn1)S

Calculated Properties

JChem

Acid pKa

7.213701

H Acceptors

H Donor

LogD (pH = 5.5)

1.4765602

LogD (pH = 7.4)

1.104582

Log P

1.484562

Molar Refractivity

52.4569

Polarizability

19.350353

Polar Surface Area

63.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

1-(4-Hydroxyphenyl)-5-mercapto-1H-tetrazole4-(5-Mercapto-1H-1,2,3,4-tetraazol-1-yl)phenol1-(4-Hydroxyphenyl)-1H-tetrazole-5-thiol1-(4-羟基苯基)-5-巯基四氮唑1-(4-Hydroxyphenyl)tetrazole-5-thiol1-(4-Hydroxyphenyl)-5-mercaptotetrazole1-(4-羟基苯基)-5-巯基四唑

IUPAC name

4-(5-sulfanyl-1H-1,2,3,4-tetrazol-1-yl)phenol

IUPAC Traditional name

4-(5-sulfanyl-1,2,3,4-tetrazol-1-yl)phenol

Names and Identifiers

Registration numbers

EC Number

257-909-2

MDL Number

MFCD00132898

PubChem SID

2489578224863117162072856