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Home > Nitro Compounds > 917747-82-1
917747-82-1 | 4-(2-Methoxy-ethyl)-5-(4-nitro-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS No: 917747-82-1 Catalog No: AG01EZ5W MDL No:
Product Description
Catalog Number:
AG01EZ5W
Chemical Name:
4-(2-Methoxy-ethyl)-5-(4-nitro-phenyl)-4H-[1,2,4]triazole-3-thiol
CAS Number:
917747-82-1
Molecular Formula:
C11H12N4O3S
Molecular Weight:
280.3030
IUPAC Name:
4-(2-methoxyethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C11H12N4O3S/c1-18-7-6-14-10(12-13-11(14)19)8-2-4-9(5-3-8)15(16)17/h2-5H,6-7H2,1H3,(H,13,19)
InChI Key:
HUQIYHJZDNCGPV-UHFFFAOYSA-N
SMILES:
COCCn1c(S)nnc1c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
388
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.063g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.302g/mol
Monoisotopic Mass:
280.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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