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86126-23-0 | 3-ISOBUTYLTETRAHYDRO-1H,7H-PYRAZOLO[1,2-A][1,2,5]TRIAZEPINE-1,5(2H)-DIONE
CAS No: 86126-23-0 Catalog No: AG004KWZ MDL No:
Product Description
Catalog Number:
AG004KWZ
Chemical Name:
3-ISOBUTYLTETRAHYDRO-1H,7H-PYRAZOLO[1,2-A][1,2,5]TRIAZEPINE-1,5(2H)-DIONE
CAS Number:
86126-23-0
Molecular Formula:
C11H19N3O2
Molecular Weight:
225.2875
IUPAC Name:
3-(2-methylpropyl)-4,7,8,9-tetrahydro-2H-pyrazolo[1,2-a][1,2,5]triazepine-1,5-dione
InChI:
InChI=1S/C11H19N3O2/c1-9(2)6-12-7-10(15)13-4-3-5-14(13)11(16)8-12/h9H,3-8H2,1-2H3
InChI Key:
HKQIXBBMSZLOQN-UHFFFAOYSA-N
SMILES:
CC(CN1CC(=O)N2N(C(=O)C1)CCC2)C
UNII:
4J1Q3YF6RR
NSC Number:
340335
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
225.148g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
225.292g/mol
Monoisotopic Mass:
225.148g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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