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Home > Nitro Compounds > 1001756-39-3
1001756-39-3 | 5-[2-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YL)-ETHYL]-4-METHYL-4H-[1,2,4]TRIAZO+
CAS No: 1001756-39-3 Catalog No: AG01ANQ1 MDL No:MFCD03423558
Product Description
Catalog Number:
AG01ANQ1
Chemical Name:
5-[2-(3,5-DIMETHYL-4-NITRO-PYRAZOL-1-YL)-ETHYL]-4-METHYL-4H-[1,2,4]TRIAZO+
CAS Number:
1001756-39-3
Molecular Formula:
C10H14N6O2S
Molecular Weight:
282.3222
MDL Number:
MFCD03423558
IUPAC Name:
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-4-methyl-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C10H14N6O2S/c1-6-9(16(17)18)7(2)15(13-6)5-4-8-11-12-10(19)14(8)3/h4-5H2,1-3H3,(H,12,19)
InChI Key:
OPVWLDHFIXNUPV-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(C)nn(c1C)CCc1nnc(n1C)S
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.09g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
282.322g/mol
Monoisotopic Mass:
282.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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