Cas no 887405-48-3 (1-(4-Isothiocyanatobenzyl)-1H-1,2,4-triazole)
887405-48-3 structure
Product Name:1-(4-Isothiocyanatobenzyl)-1H-1,2,4-triazole
CAS No:887405-48-3
MF:C10H8N4S
MW:216.262319564819
CID:2128423
Update Time:2023-08-04
1-(4-Isothiocyanatobenzyl)-1H-1,2,4-triazole Chemical and Physical Properties
Names and Identifiers
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- 1-(4-Isothiocyanatobenzyl)-1H-1,2,4-triazole
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- Inchi： 1S/C10H8N4S/c15-8-12-10-3-1-9(2-4-10)5-14-7-11-6-13-14/h1-4,6-7H,5H2
- InChI Key： MLLIBSFJKAJHKD-UHFFFAOYSA-N
- SMILES： S=C=NC1C=CC(=CC=1)CN1C=NC=N1
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 244
- XLogP3: 2.3
- Topological Polar Surface Area: 75.2
1-(4-Isothiocyanatobenzyl)-1H-1,2,4-triazole Related Literature
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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