Cas no 16227-13-7 (4-benzyl-4H-1,2,4-triazole)
4-benzyl-4H-1,2,4-triazole structure
Product Name:4-benzyl-4H-1,2,4-triazole
CAS No:16227-13-7
MF:C9H9N3
MW:159.187861204147
CID:2130269
PubChem ID:2322494
Update Time:2025-04-21
4-benzyl-4H-1,2,4-triazole Chemical and Physical Properties
Names and Identifiers
-
- 4-benzyl-4H-1,2,4-triazole
- InChI=1/C9H9N3/c1-2-4-9(5-3-1)6-12-7-10-11-8-12/h1-5,7-8H,6H
- DTXSID30368084
- 16227-13-7
- DB-367313
- IDI1_007903
- HMS1410B14
- Z56792062
- Enamine_005668
- SCHEMBL1535118
-
- Inchi： 1S/C9H9N3/c1-2-4-9(5-3-1)6-12-7-10-11-8-12/h1-5,7-8H,6H2
- InChI Key： KDKOUILSLKTPNI-UHFFFAOYSA-N
- SMILES： C(N1C=NN=C1)C1C=CC=CC=1
Computed Properties
- Exact Mass: 159.079647300Da
- Monoisotopic Mass: 159.079647300Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 126
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.7
- Topological Polar Surface Area: 30.7?2
4-benzyl-4H-1,2,4-triazole Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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