CAS 61019-27-0|4-amino-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol|4-amino-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol|4-Amino-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol|4-Amino-5-(thien-2-yl)-4H-1,2,4-tr...

General Information

Structure

Molecular Formula

C₆H₆N₄S₂

Molecular Mass

198.26864

Exact Mass

198.00338821

Charge

InChI

InChI=1S/C6H6N4S2/c7-10-5(8-9-6(10)11)4-2-1-3-12-4/h1-3H,7H2,(H,9,11)

InChIKey

KLQXTJFVYRRYOC-UHFFFAOYSA-N

Canonic Smiles

Nn1c(S)nnc1c1cccs1

Isomeric Smiles

n1nc(n(c1c1sccc1)N)S

Calculated Properties

JChem

Acid pKa

7.6031427

H Acceptors

H Donor

LogD (pH = 5.5)

0.5047827

LogD (pH = 7.4)

0.30694818

Log P

0.50810057

Molar Refractivity

64.5984

Polarizability

19.435656

Polar Surface Area

56.73

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-amino-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol

IUPAC name

4-amino-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

Synonyms

4-Amino-5-(2-thienyl)-4H-1,2,4-triazole-3-thiol4-Amino-5-(thien-2-yl)-4H-1,2,4-triazole-3-thiol4-Amino-2,4-dihydro-5-(thien-2-yl)-3H-1,2,4-triazole-3-thione4-Amino-3-mercapto-5-(thien-2-yl)-4H-1,2,4-triazole4-amino-5-thien-2-yl-4H-1,2,4-triazole-3-thiol

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

CAS Number

PubChem CID

Registration numbers