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88312-53-2 | 3H-1,2,4-Triazole-3-thione, 5-amino-2,4-dihydro-4-(4-nitrophenyl)-
CAS No: 88312-53-2 Catalog No: AG0048PO MDL No:
Product Description
Catalog Number:
AG0048PO
Chemical Name:
3H-1,2,4-Triazole-3-thione, 5-amino-2,4-dihydro-4-(4-nitrophenyl)-
CAS Number:
88312-53-2
Molecular Formula:
C8H7N5O2S
Molecular Weight:
237.2385
IUPAC Name:
3-amino-4-(4-nitrophenyl)-1H-1,2,4-triazole-5-thione
InChI:
InChI=1S/C8H7N5O2S/c9-7-10-11-8(16)12(7)5-1-3-6(4-2-5)13(14)15/h1-4H,(H2,9,10)(H,11,16)
InChI Key:
SLDAZSCUTOOJAJ-UHFFFAOYSA-N
SMILES:
Nc1n[nH]c(=S)n1c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
237.032g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
237.237g/mol
Monoisotopic Mass:
237.032g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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