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100567-93-9 | 1H-1,2,4-Triazole-1-ethanol, α-(4-chlorophenyl)-α-(4-nitrophenyl)-
CAS No: 100567-93-9 Catalog No: AG0002CC MDL No:
Product Description
Catalog Number:
AG0002CC
Chemical Name:
1H-1,2,4-Triazole-1-ethanol, α-(4-chlorophenyl)-α-(4-nitrophenyl)-
CAS Number:
100567-93-9
Molecular Formula:
C16H13ClN4O3
Molecular Weight:
344.7524
IUPAC Name:
2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
InChI:
InChI=1S/C16H13ClN4O3/c17-13-5-1-12(2-6-13)16-18-15(19-20(16)9-10-22)11-3-7-14(8-4-11)21(23)24/h1-8,22H,9-10H2
InChI Key:
WBLADRSDXPAVSU-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C(c1ccc(cc1)[N+](=O)[O-])(Cn1cncn1)O
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.068g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
344.755g/mol
Monoisotopic Mass:
344.068g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
96.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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