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89220-53-1 | 1,2-Propanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)-
CAS No: 89220-53-1 Catalog No: AG0044YM MDL No:
Product Description
Catalog Number:
AG0044YM
Chemical Name:
1,2-Propanediol, 2-(4-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)-
CAS Number:
89220-53-1
Molecular Formula:
C11H12ClN3O2
Molecular Weight:
253.6849
IUPAC Name:
2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
InChI:
InChI=1S/C11H12ClN3O2/c12-10-3-1-9(2-4-10)11(17,6-16)5-15-8-13-7-14-15/h1-4,7-8,16-17H,5-6H2
InChI Key:
XSPDUQNPZTZPAT-UHFFFAOYSA-N
SMILES:
OCC(c1ccc(cc1)Cl)(Cn1cncn1)O
Properties
Complexity:
249
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.686g/mol
Monoisotopic Mass:
253.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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