CAS 91813-63-7|4-Allyl-2,4-dihydro-5-(pyridin-2-yl)-3H-1,2,4-triazole-3-thione|4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-2H-1,2,4-triazole-3-thione|4-(prop-2-en-1-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4...

General Information

Structure

Molecular Formula

C₁₀H₁₀N₄S

Molecular Mass

218.2782

Exact Mass

218.06261734

Charge

InChI

InChI=1S/C10H10N4S/c1-2-7-14-9(12-13-10(14)15)8-5-3-4-6-11-8/h2-6H,1,7H2,(H,13,15)

InChIKey

GQUMJEVEIZJHNE-UHFFFAOYSA-N

Canonic Smiles

C=CCn1c(=S)[nH]nc1c1ccccn1

Isomeric Smiles

n1(c(=S)[nH]nc1c1ncccc1)CC=C

Calculated Properties

JChem

Acid pKa

7.672486

H Acceptors

H Donor

LogD (pH = 5.5)

2.3042169

LogD (pH = 7.4)

2.1385612

Log P

2.3072894

Molar Refractivity

63.3575

Polarizability

24.101532

Polar Surface Area

40.52

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Allyl-2,4-dihydro-5-(pyridin-2-yl)-3H-1,2,4-triazole-3-thione4-Allyl-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol2,4-Dihydro-4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-3H-1,2,4-triazole-3-thione4-(prop-2-en-1-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione4-(Prop-2-en-1-yl)-5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol

IUPAC Traditional name

4-(prop-2-en-1-yl)-5-(pyridin-2-yl)-2H-1,2,4-triazole-3-thione

IUPAC name

4-(prop-2-en-1-yl)-3-(pyridin-2-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Names and Identifiers

Registration numbers

MDL Number

MFCD00099436

CAS Number

91813-63-7

PubChem SID

162070489