3C3

4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)

Created:2006-03-09
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count37
Aromatic Bond Count5
2D diagram of 3C3

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Chemical Component Summary

Name4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE)
Systematic Name (OpenEye OEToolkits)4-[5-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-2-propyl-1,2,4-triazol-3-yl]-2,5-dihydro-1,2,5-oxadiazol-3-amine
FormulaC9 H15 N9 O2
Molecular Weight281.275
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n1n(c(nc1C=2NONC=2N)C3=C(N)NON3)CCC
SMILESCACTVS3.341CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3
SMILESOpenEye OEToolkits1.5.0CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N
Canonical SMILESCACTVS3.341 CCCn1nc(nc1C2=C(N)NON2)C3=C(N)NON3
Canonical SMILESOpenEye OEToolkits1.5.0 CCCn1c(nc(n1)C2=C(NON2)N)C3=C(NON3)N
InChIInChI1.03 InChI=1S/C9H15N9O2/c1-2-3-18-9(5-7(11)17-20-15-5)12-8(13-18)4-6(10)16-19-14-4/h14-17H,2-3,10-11H2,1H3
InChIKeyInChI1.03 AZHWQKVREXJRBF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 6857689