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JPH

Summary
Name:2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
Formula:C17 H17 N5 O3
Formal charge:0
Formula weight:339.349 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)
InChIKeyInChI1.03HUPUXSMUAITIDA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
SMILESCACTVS3.385CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4
SMILESOpenEye OEToolkits2.0.7CC1=CC(=O)N=C(N1)CCn2cc(nn2)c3ccc4c(c3)OCCO4

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數據於2024-07-17公開中

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