CAS 16691-43-3|5-amino-4H-1,2,4-triazole-3-thiol|5-amino-4H-1,2,4-triazole-3-thiol|5-amino-4H-1,2,4-triazole-3-thiol|3-氨基-1,2,4-三唑-5-硫醇|5-amino-2H-1,2,4-triazole-3-thiol|3-amino-1H-1,2,4-triaz...

General Information

Structure

Molecular Formula

C₂H₄N₄S

Molecular Mass

116.14496

Exact Mass

116.01566715

Charge

InChI

InChI=1S/C2H4N4S/c3-1-4-2(7)6-5-1/h(H4,3,4,5,6,7)

InChIKey

WZUUZPAYWFIBDF-UHFFFAOYSA-N

Canonic Smiles

Nc1nnc([nH]1)S

Isomeric Smiles

[nH]1c(nnc1N)S

Calculated Properties

JChem

Acid pKa

7.126209

H Acceptors

H Donor

LogD (pH = 5.5)

0.20841613

LogD (pH = 7.4)

-0.21138254

Log P

0.21822742

Molar Refractivity

31.049

Polarizability

10.52652

Polar Surface Area

67.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

5-amino-4H-1,2,4-triazole-3-thiol 3-amino-1H-1,2,4-triazole-5-thiol

IUPAC Traditional name

5-amino-4H-1,2,4-triazole-3-thiol 5-amino-2H-1,2,4-triazole-3-thiol

Synonyms

5-amino-4H-1,2,4-triazole-3-thiol3-氨基-1,2,4-三唑-5-硫醇3-氨基-5-巯基-1,2,4-三氮唑3-Amino-1,2,4-triazole-5-thiol3-Amino-5-mercapto-1,2,4-triazole3-氨基-5-巯基-1,2,4-三唑3-Amino-1,2,4-triazole-5-thiol3-Amino-5-mercapto-1,2,4-triazole3-amino-5-mercapto-1,2,4-triazole

Names and Identifiers

Registration numbers

CAS Number

16691-43-3

MDL Number

MFCD00040400MFCD00005231

Beilstein Number

112404

PubChem CID

2723869

PubChem SID

16207270424848461