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Home > Nitro Compounds > 712344-63-3
712344-63-3 | 1-(4-METHYL-BENZYL)-3-NITRO-1H-[1,2,4]TRIAZOLE
CAS No: 712344-63-3 Catalog No: AG01ANYP MDL No:MFCD02029282
Product Description
Catalog Number:
AG01ANYP
Chemical Name:
1-(4-METHYL-BENZYL)-3-NITRO-1H-[1,2,4]TRIAZOLE
CAS Number:
712344-63-3
Molecular Formula:
C10H10N4O2
Molecular Weight:
218.2120
MDL Number:
MFCD02029282
IUPAC Name:
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
InChI:
InChI=1S/C10H10N4O2/c1-8-2-4-9(5-3-8)6-13-7-11-10(12-13)14(15)16/h2-5,7H,6H2,1H3
InChI Key:
YGVUADRDPKKSRW-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)Cn1cnc(n1)[N+](=O)[O-]
Properties
Complexity:
248
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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