CT8

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Summary

Name:(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE
Synonyms:TRIAZOLOPYRIMIDINE
Formula:C17 H14 Br N6
Formal charge:1
Molecular weight:382.237 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits1.5.05-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4
SMILES_CANONICALCACTVS3.341Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
SMILESCACTVS3.341Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
SMILESOpenEye OEToolkits1.5.0c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
InChIInChI1.03InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
InChIKeyInChI1.03YWBFPKPWMSWWEA-UHFFFAOYSA-O