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87119-60-6 | Pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile, 8-mercapto-4,7-diphenyl-
CAS No: 87119-60-6 Catalog No: AG004OWM MDL No:
Product Description
Catalog Number:
AG004OWM
Chemical Name:
Pyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile, 8-mercapto-4,7-diphenyl-
CAS Number:
87119-60-6
Molecular Formula:
C18H11N5S
Molecular Weight:
329.3784
IUPAC Name:
4,7-diphenyl-8-sulfanylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
InChI:
InChI=1S/C18H11N5S/c19-11-14-16(13-9-5-2-6-10-13)23-18(21-20-14)17(24)15(22-23)12-7-3-1-4-8-12/h1-10,24H
InChI Key:
QVBQTGJAROTAJT-UHFFFAOYSA-N
SMILES:
N#Cc1nnc2n(c1c1ccccc1)nc(c2S)c1ccccc1
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.074g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
329.381g/mol
Monoisotopic Mass:
329.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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