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Home > Nitro Compounds > 677759-21-6
677759-21-6 | 1-(3-methylbenzyl)-3-nitro-1H-1,2,4-triazole
CAS No: 677759-21-6 Catalog No: AG00JEP5 MDL No:MFCD04049597
Product Description
Catalog Number:
AG00JEP5
Chemical Name:
1-(3-methylbenzyl)-3-nitro-1H-1,2,4-triazole
CAS Number:
677759-21-6
Molecular Formula:
C10H10N4O2
Molecular Weight:
218.2120
MDL Number:
MFCD04049597
IUPAC Name:
1-[(3-methylphenyl)methyl]-3-nitro-1,2,4-triazole
InChI:
InChI=1S/C10H10N4O2/c1-8-3-2-4-9(5-8)6-13-7-11-10(12-13)14(15)16/h2-5,7H,6H2,1H3
InChI Key:
YZGZEYNNRSNAPT-UHFFFAOYSA-N
SMILES:
Cc1cccc(c1)Cn1cnc(n1)[N+](=O)[O-]
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.08g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.216g/mol
Monoisotopic Mass:
218.08g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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