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81886-49-9 | 1H-1,2,4-Triazole-1-ethanol,a-(4-chlorophenyl)-a-(1H-1,2,4-triazol-1-ylmethyl)-
CAS No: 81886-49-9 Catalog No: AG005H0K MDL No:
Product Description
Catalog Number:
AG005H0K
Chemical Name:
1H-1,2,4-Triazole-1-ethanol,a-(4-chlorophenyl)-a-(1H-1,2,4-triazol-1-ylmethyl)-
CAS Number:
81886-49-9
Molecular Formula:
C13H13ClN6O
Molecular Weight:
304.7349
IUPAC Name:
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
InChI:
InChI=1S/C13H13ClN6O/c14-12-3-1-11(2-4-12)13(21,5-19-9-15-7-17-19)6-20-10-16-8-18-20/h1-4,7-10,21H,5-6H2
InChI Key:
UMGMUISFQKEOEU-UHFFFAOYSA-N
SMILES:
OC(c1ccc(cc1)Cl)(Cn1ncnc1)Cn1ncnc1
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
304.084g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
304.738g/mol
Monoisotopic Mass:
304.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
81.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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