| CAS Number | 2059936-29-5 |
| Catalog Number | AG01C4ER |
| Chemical Name | 7-[(tert-butoxy)carbonyl]-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid |
| IUPAC Name | 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid |
| InChI | InChI=1S/C12H18N4O4/c1-7-13-14-9-6-16(11(19)20-12(2,3)4)8(10(17)18)5-15(7)9/h8H,5-6H2,1-4H3,(H,17,18) |
| InChI Key | XVVNAWCYOKPMGZ-UHFFFAOYSA-N |
| MDL Number | MFCD30497465 |
| Molecular Formula | C12H18N4O4 |
| Molecular Weight | 282.2957 |
| SMILES | CC1N2C(CN(C(OC(C)(C)C)=O)C(C(O)=O)C2)=NN=1 |
| Synonyms | 2059936-29-5,
7-[(tert-butoxy)carbonyl]-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid,
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| Complexity | 409 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 282.133g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 282.3g/mol |
| Monoisotopic Mass | 282.133g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 97.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.1 |
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