3,5-ジメチル-1H-1,2,4-トリアゾール

1H-1,2,4-Triazole, 3,5-dimethyl-

HCID 139001

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7343-34-2
標準SMILES: Cc1n[nH]c(C)n1
InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N
分子式: C4H7N3
平均分子量: 97.12 g/mol
単同位体質量: 97.06399722

名称と識別子

優先名称: 1H-1,2,4-Triazole, 3,5-dimethyl-
IUPAC: 3,5-dimethyl-1H-1,2,4-triazole
現地名: 3,5-ジメチル-1H-1,2,4-トリアゾール
英語名: 3,5-DIMETHYL-4H-1,2,4-TRIAZOLE
分子式: C4H7N3
分子量: 97.12

名称と別名

7343-34-23,5-dimethyl-1H-1,2,4-triazole1H-1,2,4-Triazole, 3,5-dimethyl-DTXSID10223662RefChem:437861DTXCID40146153801-261-03,5-dimethyl-4H-1,2,4-triazole3,5-Dimethyl-1,2,4-triazoleMFCD00656686MFCD00825709STK754403

名称をさらに表示

3,5-ジメチル-1H-1,2,4-トリアゾール3,5-ジメチル-4H-1,2,4-トリアゾール3,5-ジメチル-1,2,4-トリアゾール1122273,5-Dimethyl-1,2,4-triazo...3,5-Dimethyl-1,2,4-triazole >1H-1,2,4-triazole, 3,5-dimethyl-3,5-dimethyl-4H-1,2,4-triazole(SALTDATA: FREE)

AKOS001106176CS-W0113363,5-dimethyl-1-H-[1,2,4]-triazoleEN300-14315F1062-0019Z57161895BCP113103,5-Dimethyl-[1,2,4]TRIAZOLE

データベース識別子

CAS: 7343-34-2
PubChem CID: 139001
DTXSID: DTXSID10223662
EC Number: 801-261-0
Nikkaji: J39.076C

物性

構造計算による物性

XLogP: 0.8
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 64

物理化学的性質

融点: 139 to · 139.0 to 144.0 °C
沸点: 260 °C · 260°C(lit.)
比重(密度): 1.6446 · 1.6446 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in Methanol
外見: 個体
酸解離定数(Pka): 11.02 · 11.02±0.40(Predicted)
色: White to Almost white
InChI: InChI=1S/C4H7N3/c1-3-5-4(2)7-6-3/h1-2H3,(H,5,6,7)
InChIKey: XYYXDARQOHWBPO-UHFFFAOYSA-N
SMILES: N1C(C)=NC(C)=N1

化学的性質

化学的特性White crystal

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 22
化審法: (5)-600
hazard_code: Xn
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3,5-Dimethyl-4H-1,2,4-triazole is an organic building block that can be used as a ligand. It can be employed in photochemical reactions with [M(CO)₆] (M = chromium, molybdenum, and tungsten) to prepare metal complexes. These complexes are stable in the solid state at low temperatures. In solution, the tungsten compound may also be handled in air, but the chromium and molybdenum compounds are slightly sensitive to air in solution. These compounds are soluble in polar solvents such as acetone and chlorinated solvents.