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Home > Nitro Compounds > 57295-74-6
57295-74-6 | 4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CAS No: 57295-74-6 Catalog No: AG00JDVT MDL No:MFCD02019013
Product Description
Catalog Number:
AG00JDVT
Chemical Name:
4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazole-3-thiol
CAS Number:
57295-74-6
Molecular Formula:
C9H8N4O2S
Molecular Weight:
236.2504
MDL Number:
MFCD02019013
IUPAC Name:
4-methyl-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C9H8N4O2S/c1-12-8(10-11-9(12)16)6-2-4-7(5-3-6)13(14)15/h2-5H,1H3,(H,11,16)
InChI Key:
QTRCEHLRXNOPRR-UHFFFAOYSA-N
SMILES:
Sc1nnc(n1C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.037g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
236.249g/mol
Monoisotopic Mass:
236.037g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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