Home Carboxys 7-[(tert-butoxy)carbonyl]-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(tert-butoxy)carbonyl]-3-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

CAS No.:
2059936-29-5
Catalog Number:
AG01C4ER
Molecular Formula:
C12H18N4O4
Molecular Weight:
282.2957
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Product Description
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
CAS Number:
2059936-29-5
Molecular Formula:
C12H18N4O4
Molecular Weight:
282.2957
MDL Number:
MFCD30497465
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
SMILES:
O=C(N1Cc2nnc(n2CC1C(=O)O)C)OC(C)(C)C
Properties
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  
Properties