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165546-19-0 | 9H-Purine, 6-(1H-1,2,4-triazol-1-yl)-
CAS No: 165546-19-0 Catalog No: AG001W7Q MDL No:
Product Description
Catalog Number:
AG001W7Q
Chemical Name:
9H-Purine, 6-(1H-1,2,4-triazol-1-yl)-
CAS Number:
165546-19-0
Molecular Formula:
C7H5N7
Molecular Weight:
187.1615
IUPAC Name:
6-(1,2,4-triazol-1-yl)-7H-purine
InChI:
InChI=1S/C7H5N7/c1-8-4-14(13-1)7-5-6(10-2-9-5)11-3-12-7/h1-4H,(H,9,10,11,12)
InChI Key:
CDRFYYRVYMLDLE-UHFFFAOYSA-N
SMILES:
c1nc2[nH]cnc2c(n1)n1cncn1
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
187.061g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
187.166g/mol
Monoisotopic Mass:
187.061g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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