acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine

C342H497N53O3S3 — CID 167556807

IUPACacridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1nccnn1.CN1c2ccccc2Sc2ccccc21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2cncnc21.c1cc2ncnn2cn1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2nocc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ncncc2n1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cnncn1.c1ncncn1
InChIInChI=1S/C13H11NS.C13H9N.2C12H8N2.C9H9N.2C9H7N.2C8H8N2.3C8H6N2.C8H6O.C8H6S.C7H11N3.2C7H5NO.C7H5NS.C6H6N4.C6H4N4.C6H5N3.C5H4N4.C5H5N.27C5H12.3C4H4N2.2C3H3N3/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-10-6-9-7-4-2-3-5-8(7)10;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-7(2,3)6-8-4-5-9-10-6;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)8-5-9-7;1-10-4-9-5-2-7-3-8-6(5)10;1-2-9-6-5(8-1)3-7-4-10-6;1-2-6-7-4-5-9(6)8-3-1;1-2-6-4-9-5(1)7-3-8-9;1-2-4-6-5-3-1;27*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h2-9H,1H3;1-9H;2*1-8H;2-7H,1H3;2*1-7H;2*2-6H,1H3;3*1-6H;2*1-6H;4-5H,1-3H3;3*1-5H;2-4H,1H3;1-4H;1-5H;1-4H;1-5H;27*1-4H3;3*1-4H;2*1-3H
InChIKeyDCQLNKIREHYIJT-UHFFFAOYSA-N
MW5495.31 g/mol
LogP99.32
Rot. Bonds

About acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine

acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 167556807) has the molecular formula C342H497N53O3S3 and a molecular weight of 5495.31 g/mol. Its IUPAC name is acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Nameacridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID167556807
Molecular FormulaC342H497N53O3S3
Molecular Weight5495.31 g/mol
Exact Mass5490.95
IUPAC Nameacridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1nccnn1.CN1c2ccccc2Sc2ccccc21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2cncnc21.c1cc2ncnn2cn1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2nocc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ncncc2n1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cnncn1.c1ncncn1
InChIInChI=1S/C13H11NS.C13H9N.2C12H8N2.C9H9N.2C9H7N.2C8H8N2.3C8H6N2.C8H6O.C8H6S.C7H11N3.2C7H5NO.C7H5NS.C6H6N4.C6H4N4.C6H5N3.C5H4N4.C5H5N.27C5H12.3C4H4N2.2C3H3N3/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-10-6-9-7-4-2-3-5-8(7)10;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-7(2,3)6-8-4-5-9-10-6;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)8-5-9-7;1-10-4-9-5-2-7-3-8-6(5)10;1-2-9-6-5(8-1)3-7-4-10-6;1-2-6-7-4-5-9(6)8-3-1;1-2-6-4-9-5(1)7-3-8-9;1-2-4-6-5-3-1;27*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h2-9H,1H3;1-9H;2*1-8H;2-7H,1H3;2*1-7H;2*2-6H,1H3;3*1-6H;2*1-6H;4-5H,1-3H3;3*1-5H;2-4H,1H3;1-4H;1-5H;1-4H;1-5H;27*1-4H3;3*1-4H;2*1-3H
InChIKeyDCQLNKIREHYIJT-UHFFFAOYSA-N
XLogP99.32
TPSA664.14 Ų
H-Bond Donors
H-Bond Acceptors59
Rotatable Bonds
Heavy Atoms401
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005495.31
LogP ≤ 599.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1059

Analyze acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine with MolForge

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Related Compounds

1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine
CID 167542956
benzene;1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;bis(1H-imidazole);1H-indazole;1H-indole;isoquinoline;(2-methylpropane);naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);pyrazine;tris(pyridine);pyrimidine;bis(1H-pyrrole);quinoline;quinoxaline;1,3,4-thiadiazole;bis(1,3-thiazole);thiophene;bis(1H-1,2,4-triazole)
CID 167675884
1,3-benzothiazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyrazine;bis(imidazo[1,2-a]pyridine);imidazo[1,2-a]pyrimidine;isoquinoline;1-methylbenzimidazole;1-methylimidazo[4,5-b]pyridine;2-methylindazole;bis(1-methylindole);2-methylisoindole;2-methylpyrazolo[3,4-b]pyridine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[3,2-b]pyridine;naphthalene;1,5-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;[1,3]oxazolo[4,5-c]pyridine;1-propan-2-ylbenzimidazole;pyrazolo[1,5-a]pyridine;pyrido[2,3-c]pyridazine;pyrido[3,2-d]pyrimidine;quinazoline;quinoline;quinoxaline;[1,3]thiazolo[4,5-b]pyridine;[1,2,4]triazolo[1,5-a]pyrazine;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[1,5-a]pyrimidine
CID 163949208
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;9H-carbazole;dibenzofuran;dibenzothiophene;ethane;furan;1H-imidazole;1H-indole;1,6-naphthyridine;1,3-oxazole;1H-phenanthro[9,10-d]imidazole;propane;pyridine;pyrido[1,2-a]benzimidazole;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene;1,3,5-triazine;1H-1,2,4-triazole
CID 159101824
1,3-benzothiazole;1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene;dibenzofuran;dibenzothiophene;dimethylphosphorylmethane;1-methylbenzimidazole;9-methylcarbazole;1-methylimidazole;1,5-naphthyridine;1,8-naphthyridine;1,3,4-oxadiazole;1,3-oxazole;1,10-phenanthroline;4-phenyl-1,2,4-triazole;propan-2-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,4,5-tetrafluoro-3,6-dimethylbenzene;1,3,5-triazine;trimethylborane
CID 161306996
1,3-benzothiazole;1-benzothiophene;nonadecakis(2,2-dimethylpropane);furo[2,3-b]pyrazine;furo[2,3-c]pyridazine;furo[2,3-d]pyridazine;furo[2,3-d]pyrimidine;furo[3,2-d]pyrimidine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;[1,3]thiazolo[5,4-c]pyridine;thieno[2,3-b]pyridine;thieno[3,2-b]pyridine;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine
CID 159363804
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 158352591
benzene;1H-benzimidazole;1-benzofuran;2-benzofuran;benzo[h]quinoline;1,3-benzothiazole;2,1-benzothiazole;1-benzothiophene;2-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;9H-carbazole;bis(cyclopenta-1,3-diene);dibenzofuran;dibenzothiophene;9H-fluorene;furan;1H-indazole;1H-indene;1H-indole;2H-isoindole;naphthalene;phenanthrene;1,10-phenanthroline;pyrazine;pyridazine;pyridine;9H-pyrido[2,3-b]indole;pyrimidine;quinazoline;quinoline;quinoxaline;thiophene;1,3,5-triazine
CID 162129655
benzene;1-benzofuran;1-benzothiophene;1H-indole;isoquinoline;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;thiophene
CID 161273330
tert-butylbenzene;6-tert-butyl-1,3-benzothiazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-2,3-dihydro-1H-indene;7-tert-butylisoquinoline;5-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;2-tert-butylnaphthalene;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butylquinoline;6-tert-butylquinoline;ethane
CID 159087796
1-benzofuran;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cinnoline;(2,2-dimethylpropane);furo[2,3-b]pyridine;furo[3,2-b]pyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;isoquinoline;1,5-naphthyridine;2,6-naphthyridine;2,7-naphthyridine;[1,2]oxazolo[4,5-b]pyridine;[1,2]oxazolo[5,4-b]pyridine;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,2]oxazolo[4,5-c]pyridine;[1,2]oxazolo[5,4-c]pyridine;[1,3]oxazolo[4,5-c]pyridine;[1,3]oxazolo[5,4-c]pyridine;phthalazine;pyrido[2,3-b]pyrazine;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;pyrido[3,4-d]pyridazine
CID 160885410
1-tert-butylindazole;tetrakis(2,2-dimethylpropane);ethane;9-methylpurine;1-methylpyrrolo[2,3-b]pyridine;1-methylpyrrolo[2,3-c]pyridine;1-methylpyrrolo[3,2-c]pyridine;quinoline
CID 157419751

Frequently Asked Questions

What is the IUPAC name of acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine (CID 167556807) is acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1nccnn1.CN1c2ccccc2Sc2ccccc21.Cn1ccc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2ccccc21.Cn1cnc2cncnc21.c1cc2ncnn2cn1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2nc3ccccc3cc2c1.c1ccc2nc3ccccc3nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2nnccc2c1.c1ccc2nocc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1cnc2c(c1)ccc1cccnc12.c1cnc2ncncc2n1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cnncn1.c1ncncn1.
What is the InChIKey of acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is DCQLNKIREHYIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NS.C13H9N.2C12H8N2.C9H9N.2C9H7N.2C8H8N2.3C8H6N2.C8H6O.C8H6S.C7H11N3.2C7H5NO.C7H5NS.C6H6N4.C6H4N4.C6H5N3.C5H4N4.C5H5N.27C5H12.3C4H4N2.2C3H3N3/c1-14-10-6-2-4-8-12(10)15-13-9-5-3-7-11(13)14;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-10-6-9-7-4-2-3-5-8(7)10;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-7(2,3)6-8-4-5-9-10-6;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)8-5-9-7;1-10-4-9-5-2-7-3-8-6(5)10;1-2-9-6-5(8-1)3-7-4-10-6;1-2-6-7-4-5-9(6)8-3-1;1-2-6-4-9-5(1)7-3-8-9;1-2-4-6-5-3-1;27*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h2-9H,1H3;1-9H;2*1-8H;2-7H,1H3;2*1-7H;2*2-6H,1H3;3*1-6H;2*1-6H;4-5H,1-3H3;3*1-5H;2-4H,1H3;1-4H;1-5H;1-4H;1-5H;27*1-4H3;3*1-4H;2*1-3H.
What are the key properties of acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine?
acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 5495.31 g/mol, XLogP of 99.32, 0 rotatable bonds, 0 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,1-benzoxazole;3-tert-butyl-1,2,4-triazine;cinnoline;(2,2-dimethylpropane);imidazo[1,2-b]pyridazine;isoquinoline;bis(1-methylbenzimidazole);1-methylindole;10-methylphenothiazine;9-methylpurine;1,10-phenanthroline;phenazine;phthalazine;pteridine;pyrazine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline;1,2,4-triazine;1,3,5-triazine;[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 167556807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).