CAS 45534-08-5|3-(Methylthio)-1H-1,2,4-triazol-5-amine|3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine|5-(methylsulfanyl)-2H-1,2,4-triazol-3-amine|3-Amino-5-(methylthio)-1H-1,2,4-triazole|5-(Methylthio)...

General Information

Structure

Molecular Formula

C₃H₆N₄S

Molecular Mass

130.17154

Exact Mass

130.03131721

Charge

InChI

InChI=1S/C3H6N4S/c1-8-3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)

InChIKey

XGWWZKBCQLBJNH-UHFFFAOYSA-N

Canonic Smiles

CSc1n[nH]c(n1)N

Isomeric Smiles

c1([nH]nc(n1)SC)N

Calculated Properties

JChem

Acid pKa

9.450922

H Acceptors

H Donor

LogD (pH = 5.5)

0.061401967

LogD (pH = 7.4)

0.058727257

Log P

0.062115327

Molar Refractivity

35.6349

Polarizability

12.360904

Polar Surface Area

67.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

5-(methylsulfanyl)-2H-1,2,4-triazol-3-amine 5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine 5-(methylsulfanyl)-4H-1,2,4-triazol-3-amine

IUPAC name

3-(methylsulfanyl)-1H-1,2,4-triazol-5-amine 5-(methylsulfanyl)-1H-1,2,4-triazol-3-amine 5-(methylsulfanyl)-4H-1,2,4-triazol-3-amine

Synonyms

3-(Methylthio)-1H-1,2,4-triazol-5-amine5-(Methylsulphanyl)-1H-1,2,4-triazol-3-amine5-(Methylthio)-1H-1,2,4-triazol-3-amine3-Amino-5-(methylthio)-1H-1,2,4-triazole5-(methylsulfanyl)-4H-1,2,4-triazol-3-amine3-Amino-5-methylthio-1H-1,2,4-triazole3-氨基-5-甲硫基-1H-1,2,4-三唑

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

EC Number

PubChem SID

MDL Number

MFCD00005232MFCD02090608