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Home > Nitro Compounds > 1245772-81-9
1245772-81-9 | 3-(1-Ethyl-4-nitro-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS No: 1245772-81-9 Catalog No: AG00HHPD MDL No:MFCD16345367
Product Description
Catalog Number:
AG00HHPD
Chemical Name:
3-(1-Ethyl-4-nitro-1H-pyrazol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS Number:
1245772-81-9
Molecular Formula:
C12H16N6O2
Molecular Weight:
276.2944
MDL Number:
MFCD16345367
IUPAC Name:
3-(1-ethyl-4-nitropyrazol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
InChI:
InChI=1S/C12H16N6O2/c1-2-16-8-9(18(19)20)11(15-16)12-14-13-10-6-4-3-5-7-17(10)12/h8H,2-7H2,1H3
InChI Key:
INGBTQLSUOHYPM-UHFFFAOYSA-N
SMILES:
CCn1cc(c(n1)c1nnc2n1CCCCC2)[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:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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