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100567-97-3 | 1H-1,2,4-Triazole-1-ethanol, α-(4-bromophenyl)-α-(4-chlorophenyl)-
CAS No: 100567-97-3 Catalog No: AG0002CA MDL No:
Product Description
Catalog Number:
AG0002CA
Chemical Name:
1H-1,2,4-Triazole-1-ethanol, α-(4-bromophenyl)-α-(4-chlorophenyl)-
CAS Number:
100567-97-3
Molecular Formula:
C16H13BrClN3O
Molecular Weight:
378.6509
IUPAC Name:
2-[5-(4-bromophenyl)-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]ethanol
InChI:
InChI=1S/C16H13BrClN3O/c17-13-5-1-12(2-6-13)16-19-15(20-21(16)9-10-22)11-3-7-14(18)8-4-11/h1-8,22H,9-10H2
InChI Key:
VWKWGJHAPOILBL-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C(c1ccc(cc1)Br)(Cn1ncnc1)O
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.993g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
378.654g/mol
Monoisotopic Mass:
376.993g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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