2-((5-(4-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E)-(4-(trifluoromethyl)phenyl)methylidene)acetohydrazide
基本情報
- CAS
303105-39-7- 標準SMILES
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(C(F)(F)F)cc3)nnc2-c2ccc(Cl)cc2)cc1- InChIKey
CADFVPIOJMBNEB-AMVVHIIESA-N- 分子式
- C25H19ClF3N5OS
- 平均分子量
- 530 g/mol
- 単同位体質量
- 529.0950936
名称と識別子
- 優先名称
- 2-((5-(4-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E)-(4-(trifluoromethyl)phenyl)methylidene)acetohydrazide
- IUPAC
- 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
- 英語名
- 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
- 分子式
- C25H19ClF3N5OS
- 分子量
- 529.97
名称と別名
2-((5-(4-Chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E)-(4-(trifluoromethyl)phenyl)methylidene)acetohydrazide2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazideRefChem:449502303105-39-7652-559-0MFCD02077521STK791391AKOS000555042ZINC102809688ZINC000002353484ST50063995O=C(CSc1nnc(n1c1ccc(cc1)C)c1ccc(cc1)Cl)NN=Cc1ccc(cc1)C(F)(F)F
名称をさらに表示
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamideAcetic acid, 2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio]-, 2-[[4-(trifluoromethyl)phenyl]methylene]hydrazide
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN=CC3=CC=C(C=C3)C(F)(F)F)C4=CC=C(C=C4)Cl(E)-2-((5-(4-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide(E)2((5(4chlorophenyl)4(ptolyl)4H124triazol3yl)thio)N(4(trifluoromethyl)benzylidene)acetohydrazide2((5(4CHLOROPHENYL)4(4METHYLPHENYL)124TRIAZOL3YL)SULFANYL)N((E)(4(TRIFLUOROMETHYL)PHENYL)METHYLIDENEAMINO)ACETAMIDE2((5(4chlorophenyl)4(4methylphenyl)4H124triazol3yl)sulfanyl)N((E)(4(trifluoromethyl)phenyl)methylidene)acetohydrazide2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}acetohydrazideN((1E)2(4(TRIFLUOROMETHYL)PHENYL)1AZAVINYL)2(5(4CHLOROPHENYL)4(4METHYLPHENYL)(124TRIAZOL3YLTHIO))ACETAMIDEN-{(1E)-2-[4-(trifluoromethyl)phenyl]-1-azavinyl}-2-[5-(4-chlorophenyl)-4-(4-m ethylphenyl)(1,2,4-triazol-3-ylthio)]acetamide
物性
構造計算による物性
- XLogP
- 6.4
- 極性表面積
- 97.5 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 7
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 736
物理化学的性質
- 比重(密度)
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 11.36 · 11.36±0.46(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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 CategoriesSkin Irrit. 2 (100%)
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H315
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