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181508-53-2 | Phenol, 2-[1-(2-benzothiazolyl)-5-methyl-1H-pyrazol-3-yl]-
CAS No: 181508-53-2 Catalog No: AG0022X6 MDL No:
Product Description
Catalog Number:
AG0022X6
Chemical Name:
Phenol, 2-[1-(2-benzothiazolyl)-5-methyl-1H-pyrazol-3-yl]-
CAS Number:
181508-53-2
Molecular Formula:
C17H13N3OS
Molecular Weight:
307.3696
IUPAC Name:
2-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]phenol
InChI:
InChI=1S/C17H13N3OS/c1-11-10-14(12-6-2-4-8-15(12)21)19-20(11)17-18-13-7-3-5-9-16(13)22-17/h2-10,21H,1H3
InChI Key:
ARCSJAUUSCTITH-UHFFFAOYSA-N
SMILES:
Oc1ccccc1c1nn(c(c1)C)c1nc2c(s1)cccc2
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.078g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.371g/mol
Monoisotopic Mass:
307.078g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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