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6-Azacytosine

CAT: 0926-FA46526-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FA46526-01Size:100 mg
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CAS Number
931-85-1
Synonyms
5-Amino-1,2,4-triazin-3 (2H) -one
MDL Number
MFCD00023642
Smiles
C1=NNC (=O) N=C1N
Molecular Formula
C3H4N4O
Molecular Weight
112.09 g/mol
Controlled
No

Chemical Information

5-amino-1,2,4-triazin-3(2H)-one

3-amino-1,2,4-triazin-5(2H)-one is an isosteric isomer of isocytosine; structure given in first source

CAS Number931-85-1
PubChem CID70265
IUPAC Name5-amino-2H-1,2,4-triazin-3-one
Molecular FormulaC3H4N4O
Molecular Weight112.09
XLogP-1.2
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count8
Formal Charge0
Complexity170
SMILES
C1=NNC(=O)N=C1N
InChI
InChI=1S/C3H4N4O/c4-2-1-5-7-3(8)6-2/h1H,(H3,4,6,7,8)
InChIKey
SVXNJCYYMRMXNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-amino-1,2,4-triazin-3(2H)-one
CAS: 931-85-1
CID: 70265
Formula: C3H4N4O
MW: 112.09
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.09
XLogP3-1.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass112.03851076
Monoisotopic Mass112.03851076
Topological Polar Surface Area79.8 Ų
Heavy Atom Count8
Formal Charge0
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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