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...

基本信息

化学结构

分子式

C₁₀H₁₀N₄S

分子量

218.2782

精确质量

218.06261734

电荷

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

计算属性

JChem

Acid pKa

7.672486

质子受体

质子供体

LogD (pH = 5.5)

2.3042169

LogD (pH = 7.4)

2.1385612

Log P

2.3072894

摩尔折射率

63.3575

极化性

24.101532

极化表面积

40.52

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

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传统名

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

IUPAC标准名

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

名称和标识

数据登录号

MDL号

MFCD00099436

PubChem SID

162070489

CAS号

91813-63-7