1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole

C184H172N44O12S7 — CID 157164215

IUPAC1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
SMILESC.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncc2c(n1)CCC2.c1ncncn1.c1nn[nH]n1
InChIInChI=1S/2C9H7N.C9H10O2.3C8H6N2.C8H7N.C8H8O2.C8H6O.C8H6S.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H4S2.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.3C3H4N2.3C3H3NO.2C3H3NS.C2H3N3.CH2N4.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-8(4-1)10-6-3-7-11-9;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-9-7(6)3-1;4*1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;3*1-2-4-5-3-1;/h2*1-7H;1-2,4-5H,3,6-7H2;3*1-6H;1-6,9H;1-4H,5-6H2;2*1-6H;4-5H,1-3H2;1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;1-3H;3*1-3H,(H,4,5);5*1-3H;1-2H,(H,3,4,5);1H,(H,2,3,4,5);1H4
InChIKeyAMSJHIJXQVMXLI-UHFFFAOYSA-N
MW3416.16 g/mol
LogP42.80
Rot. Bonds

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole (PubChem CID 157164215) has the molecular formula C184H172N44O12S7 and a molecular weight of 3416.16 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
PubChem CID157164215
Molecular FormulaC184H172N44O12S7
Molecular Weight3416.16 g/mol
Exact Mass3413.22
IUPAC Name1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
SMILESC.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncc2c(n1)CCC2.c1ncncn1.c1nn[nH]n1
InChIInChI=1S/2C9H7N.C9H10O2.3C8H6N2.C8H7N.C8H8O2.C8H6O.C8H6S.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H4S2.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.3C3H4N2.3C3H3NO.2C3H3NS.C2H3N3.CH2N4.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-8(4-1)10-6-3-7-11-9;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-9-7(6)3-1;4*1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;3*1-2-4-5-3-1;/h2*1-7H;1-2,4-5H,3,6-7H2;3*1-6H;1-6,9H;1-4H,5-6H2;2*1-6H;4-5H,1-3H2;1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;1-3H;3*1-3H,(H,4,5);5*1-3H;1-2H,(H,3,4,5);1H,(H,2,3,4,5);1H4
InChIKeyAMSJHIJXQVMXLI-UHFFFAOYSA-N
XLogP42.80
TPSA724.58 Ų
H-Bond Donors8
H-Bond Acceptors55
Rotatable Bonds
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003416.16
LogP ≤ 542.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1055

Analyze 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole with MolForge

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Related Compounds

benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;1,4-dimethoxybenzene;ethane;furan;bis(1H-indole);1-methylimidazole;1-methylindole;4-methylmorpholine;1-methylpiperidine;5-methylpyrimidine;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157051462
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);1-methoxy-4-methylbenzene;1-methylimidazole;1-methylindole;bis(1-methylpiperidine);5-methylpyrimidine;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 157327103
benzene;1,3-benzodioxole;tris(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;bis(1H-indole);methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 157505301
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;dibenzothiophene;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;1,3-thiazole;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;triazine;1,3,5-triazine
CID 157518381
1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1-methyl-5-(trifluoromethyl)pyrazole;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrido[4,3-b][1,6]naphthyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine;5-(trifluoromethyl)-1H-pyrazole
CID 157712548
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;5-(1,1-difluoroethyl)-1-methylpyrazole;5-(1,1-difluoroethyl)-1H-pyrazole;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;1-(3,4-dimethylphenyl)pyrazole;3,5-dimethylpyridine;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;methane;2-methoxypyridine;3-methoxypyridine;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;thieno[2,3-c]pyridine;thieno[3,2-c]pyridine;thiophene;1,3,5-triazine;2-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 157989050
benzo[b][1,6]naphthyridine;1,3-benzothiazole;1-benzothiophene;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;2-methyl-1H-imidazole;bis(1-methylindazole);2-methylpyrimidine;1-methylpyrrolo[2,3-c]pyridine;1,2-oxazole;1,3-oxazole;1-propylpyrazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-pyrrolo[1,2-a]imidazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;1,2-thiazole;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-b]thiophene;bis(thieno[2,3-c]pyridine);thiophene;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158113572
CID 158395365
CID 158395365
benzene;1,3-benzodioxole;1,3-benzothiazole;1-benzothiophene;1,2,4-benzotriazine;cinnoline;cyclopenta-1,3-diene;dibenzofuran;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;ethane;9H-fluorene;furan;bis(1H-indole);1-methylimidazole;1-methylindole;morpholine;oxane;bis(1,3-oxazole);[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;piperidine;pyridine;pyrimidine;quinazoline;quinoline;thiane;[1,3]thiazolo[5,4-b]pyridine;[1,3]thiazolo[4,5-c]pyridine;thiophene;1,2,4-triazine;1,3,5-triazine
CID 158627228
benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
CID 158707597
CID 159796127
CID 159796127
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;3,4-dihydro-2H-thiochromene;1H-indazole;1H-indole;quinazoline;quinoline;quinoxaline;2,2,3,3-tetrafluoro-1,4-benzodioxine
CID 160229436

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole?
The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole (CID 157164215) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole.
What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole?
The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole is C.c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCCCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]c1.c1cn[nH]n1.c1cnc2cccnc2c1.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncc2c(n1)CCC2.c1ncncn1.c1nn[nH]n1.
What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole?
The InChIKey is AMSJHIJXQVMXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C9H10O2.3C8H6N2.C8H7N.C8H8O2.C8H6O.C8H6S.C7H8N2.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H4S2.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.C3H3N3.3C3H4N2.3C3H3NO.2C3H3NS.C2H3N3.CH2N4.CH4/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-8(4-1)10-6-3-7-11-9;1-3-7-8(9-5-1)4-2-6-10-7;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-9-7(6)3-1;4*1-2-4-7-6(3-1)8-5-9-7;1-3-7-6-2-4-8-5(1)6;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;3*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;3*1-2-4-5-3-1;/h2*1-7H;1-2,4-5H,3,6-7H2;3*1-6H;1-6,9H;1-4H,5-6H2;2*1-6H;4-5H,1-3H2;1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;1-3H;3*1-3H,(H,4,5);5*1-3H;1-2H,(H,3,4,5);1H,(H,2,3,4,5);1H4.
What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole?
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole has a molecular weight of 3416.16 g/mol, XLogP of 42.80, 0 rotatable bonds, 8 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;3,4-dihydro-2H-1,5-benzodioxepine;2,3-dihydro-1,4-benzodioxine;6,7-dihydro-5H-cyclopenta[d]pyrimidine;furan;1H-imidazole;1H-indole;isoquinoline;methane;1,5-naphthyridine;1,8-naphthyridine;bis(1,2-oxazole);1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole is sourced from PubChem (CID 157164215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).