Cas no 5991-46-8 (1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)-)
5991-46-8 structure
Product Name:1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)-
CAS No:5991-46-8
MF:C10H9N3O2
MW:203.197361707687
CID:336886
PubChem ID:732243
Update Time:2025-04-19
1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)-
- 2-benzyl-1,2,4-triazine-3,5-dione
- DTXSID20352679
- 5991-46-8
- CHEMBL81972
- Oprea1_598169
- AKOS002345520
- BDBM50022449
- 2-benzyl-1,2,4-triazine-3,5(2H,4H)-dione
- 2-Benzyl-2H-[1,2,4]triazine-3,5-dione
- ZINC00146377
-
- Inchi： 1S/C10H9N3O2/c14-9-6-11-13(10(15)12-9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,14,15)
- InChI Key： ODZYNEQCDJBCAX-UHFFFAOYSA-N
- SMILES： O=C1NC(C=NN1CC1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 203.06957
- Monoisotopic Mass: 203.069476538g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 295
- 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: 0.8
- Topological Polar Surface Area: 61.8?2
Experimental Properties
- PSA: 61.77
1,2,4-Triazine-3,5(2H,4H)-dione, 2-(phenylmethyl)- Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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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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