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Home > Nitro Compounds > 1245772-21-7
1245772-21-7 | 3-[1-(4-Nitro-1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS No: 1245772-21-7 Catalog No: AG00HHPB MDL No:MFCD16345415
Product Description
Catalog Number:
AG00HHPB
Chemical Name:
3-[1-(4-Nitro-1H-pyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS Number:
1245772-21-7
Molecular Formula:
C12H16N6O2
Molecular Weight:
276.2944
MDL Number:
MFCD16345415
IUPAC Name:
3-[1-(4-nitropyrazol-1-yl)ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
InChI:
InChI=1S/C12H16N6O2/c1-9(17-8-10(7-13-17)18(19)20)12-15-14-11-5-3-2-4-6-16(11)12/h7-9H,2-6H2,1H3
InChI Key:
IQSQOGBESYJNQB-UHFFFAOYSA-N
SMILES:
CC(c1nnc2n1CCCCC2)n1ncc(c1)[N+](=O)[O-]
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.133g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.3g/mol
Monoisotopic Mass:
276.133g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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