CAS 3179-31-5|1H-1,2,4-Triazole-3-thiol|1H-1,2,4-triazole-3-thiol|3-Mercapto-1H-1,2,4-triazole|1H-1,2,4-triazole-3-thiol|3-MERCAPTO-1,2,4-TRIAZOLE|4H-1,2,4-triazole-3-thiol|mercaptotriazole|4H-[1,2,...

General Information

Structure

Molecular Formula

C₂H₃N₃S

Molecular Mass

101.13032

Exact Mass

101.00476811

Charge

InChI

InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)

InChIKey

AFBBKYQYNPNMAT-UHFFFAOYSA-N

Canonic Smiles

Sc1n[nH]cn1

Isomeric Smiles

n1c[nH]nc1S

Calculated Properties

JChem

Acid pKa

7.987547

H Acceptors

H Donor

LogD (pH = 5.5)

0.3615165

LogD (pH = 7.4)

0.26436955

Log P

0.36290336

Molar Refractivity

26.8753

Polarizability

9.372986

Polar Surface Area

41.57

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

1H-1,2,4-Triazole-3-thiol3-Mercapto-1H-1,2,4-triazole3-MERCAPTO-1,2,4-TRIAZOLE1H-1,2,4-TRIAZOLO-3-MERCAPTAN4H-[1,2,4]Triazole-3-thiol3-Mercapto-1,2,4-triazole1H-1,2,4-三氮唑-3-硫醇1,2-Dihydro-3H-1,2,4-triazole-3-thione1H-1,2,4-Triazole-3-thiol3-巯基-1,2,4-三氮唑3-硫基-1,2,4-三唑1H-1,2,4-Triazole-3-thiol3-Mercapto-1,2,4-triazole4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

1H-1,2,4-triazole-3-thiol mercaptotriazole

IUPAC name

1H-1,2,4-triazole-3-thiol 4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

CAS Number

3179-31-5

PubChem SID

248466492489692124882967162072777

MDL Number

MFCD00005229MFCD00456665