(1-メチル-1H-[1,2,4]トリアゾール-3-イル)メタノール

(1-Methyl-1H-1,2,4-triazol-3-yl)methanol

HCID 10351670

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 135242-93-2
標準SMILES: Cn1cnc(CO)n1
InChIKey: WEDYTSQNYJKOPC-UHFFFAOYSA-N
分子式: C4H7N3O
平均分子量: 113.12 g/mol
単同位体質量: 113.05891184

名称と識別子

優先名称: (1-Methyl-1H-1,2,4-triazol-3-yl)methanol
IUPAC: (1-methyl-1,2,4-triazol-3-yl)methanol
現地名: (1-メチル-1H-[1,2,4]トリアゾール-3-イル)メタノール
英語名: (1-Methyl-1H-[1,2,4]triazol-3-yl)-methanol
分子式: C4H7N3O
分子量: 113.12

名称と別名

135242-93-2(1-methyl-1H-1,2,4-triazol-3-yl)methanolDTXSID00438445RefChem:204591DTXCID60389267836-371-8(1-Methyl-1H-[1,2,4]triazol-3-yl)methanol(1-Methyl-1H-[1,2,4]triazol-3-yl)-methanol(1-methyl-1,2,4-triazol-3-yl)methanolMFCD167102961H-1,2,4-Triazole-3-methanol, 1-methyl-1-METHYL-1H-1,2,4-TRIAZOLE-3-METHANOL

名称をさらに表示

(1-メチル-1H-[1,2,4]トリアゾール-3-イル)メタノール(1-メチル-1H-1,2,4-トリアゾール-3-イル)メタノール1-methyl-1,2,4-triazol-3-yl)methanol1-Methyl-3-hydroxymethyl-1H-1,2,4-triazole(1-METHYL-1H-1,2,4- TRIAZOLE -3-YL)METHANOL3-(HYDROXYMETHYL)-1-METHYL-1H-1,2,4-TRIAZOLE(1-Methyl-1H-[1,2,4]Triazol-3-yl)-Methanol,>95%(1-Methyl-1H-1,2,4-triazol-3-yl)-methanol, 97%min

3-hydroxymethyl-1-methyl-1,2,4-triazoleFJH4GW3KBTSCHEMBL943196SCHEMBL5266566SCHEMBL7665266WEDYTSQNYJKOPC-UHFFFAOYSA-NALBB-035019AKOS005765977

データベース識別子

CAS: 135242-93-2
PubChem CID: 10351670
DTXSID: DTXSID00438445
UNII: FJH4GW3KBT
EC Number: 836-371-8

物性

構造計算による物性

XLogP: -0.8
極性表面積: 50.9 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 77.7

物理化学的性質

沸点: 296.8 · 296.8±42.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 13.16 · 13.16±0.10(Predicted)
InChI: InChI=1S/C4H7N3O/c1-7-3-5-4(2-8)6-7/h3,8H,2H2,1H3
InChIKey: WEDYTSQNYJKOPC-UHFFFAOYSA-N
SMILES: N1(C)C=NC(CO)=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.