CID 21000973
Chemical Structure Depiction
3-(3-imidazol-1-ylpropylamino)-2H-1,2,4-triazin-5-one
InChI=1S/C9H12N6O/c16-8-6-12-14-9(13-8)11-2-1-4-15-5-3-10-7-15/h3,5-7H,1-2,4H2,(H2,11,13,14,16)
IQZFATHLABLNTM-UHFFFAOYSA-N
C1=CN(C=N1)CCCNC2=NC(=O)C=NN2
C9H12N6O
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Reference
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Molecular Weight
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220.23 g/mol
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XLogP3-AA
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-0.8
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Hydrogen Bond Donor Count
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2
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Hydrogen Bond Acceptor Count
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3
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Rotatable Bond Count
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5
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Exact Mass
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220.10725903 g/mol
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Monoisotopic Mass
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220.10725903 g/mol
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Topological Polar Surface Area
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83.7 A^2
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Heavy Atom Count
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16
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Formal Charge
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0
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Complexity
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313
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Isotope Atom Count
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0
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Defined Atom Stereocenter Count
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0
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Undefined Atom Stereocenter Count
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0
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Defined Bond Stereocenter Count
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0
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Undefined Bond Stereocenter Count
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0
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Covalently-Bonded Unit Count
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1
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Compound Is Canonicalized
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Yes
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CONTENTS