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SummaryGeometryRelated PDB entries

3RM

Summary
Name:5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
Formula:C14 H19 Br N6 O
Formal charge:0
Formula weight:367.244 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
OpenEye OEToolkits1.7.25-[4-[2-(4-bromanylphenoxy)ethyl]piperazin-1-yl]-4H-1,2,4-triazol-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
InChIInChI1.03InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
InChIKeyInChI1.03GGFPYJPCWQIIKE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
SMILESCACTVS3.370Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
SMILES_CANONICALOpenEye OEToolkits1.7.2c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br
SMILESOpenEye OEToolkits1.7.2c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br

221051

PDB entries from 2024-06-12

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