benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole

C199H183N41O6S5 — CID 157431233

IUPACbenzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NC=NC1.C1=NN=CC1.C1=c2ccccc2=CC1.C1=c2ccccc2=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncc2[nH]cnc2n1
InChIInChI=1S/2C10H8.C9H7N.3C9H8.C8H7N.2C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H6.C5H4N4.2C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S.2C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-4-5(8-2-6-1)9-3-7-4;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h2*1-8H;1-7H;3*1-2,4-7H,3H2;1-6,9H;3*1-6H;2*1-5H,(H,8,9);2*1-5H;1-6H;1-3H,(H,6,7,8,9);2*1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;2*1-3H;1,3H,2H2;2-3H,1H2;1-2H,3H2;4*1-3H;1-2H,(H,3,4,5)
InChIKeyBQOGCQOICWIENQ-UHFFFAOYSA-N
MW3405.27 g/mol
LogP43.51
Rot. Bonds

About benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole

benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole (PubChem CID 157431233) has the molecular formula C199H183N41O6S5 and a molecular weight of 3405.27 g/mol. Its IUPAC name is benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole.

Molecular Properties

Compound Namebenzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole
PubChem CID157431233
Molecular FormulaC199H183N41O6S5
Molecular Weight3405.27 g/mol
Exact Mass3402.39
IUPAC Namebenzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NC=NC1.C1=NN=CC1.C1=c2ccccc2=CC1.C1=c2ccccc2=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncc2[nH]cnc2n1
InChIInChI=1S/2C10H8.C9H7N.3C9H8.C8H7N.2C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H6.C5H4N4.2C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S.2C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-4-5(8-2-6-1)9-3-7-4;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h2*1-8H;1-7H;3*1-2,4-7H,3H2;1-6,9H;3*1-6H;2*1-5H,(H,8,9);2*1-5H;1-6H;1-3H,(H,6,7,8,9);2*1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;2*1-3H;1,3H,2H2;2-3H,1H2;1-2H,3H2;4*1-3H;1-2H,(H,3,4,5)
InChIKeyBQOGCQOICWIENQ-UHFFFAOYSA-N
XLogP43.51
TPSA617.59 Ų
H-Bond Donors5
H-Bond Acceptors47
Rotatable Bonds
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003405.27
LogP ≤ 543.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1047

Analyze benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-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
2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
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
N-(1,5-dimethylbenzimidazol-2-yl)acetamide;N-(1,5-dimethylbenzimidazol-2-yl)methanesulfonamide;1,3-dimethyl-5-(trifluoromethyl)benzene;5-fluoro-2-methyl-1-benzofuran;5-fluoro-2-methyl-1-benzothiophene;5-fluoro-2-methyl-1H-indole;N-(6-methyl-1H-benzimidazol-2-yl)acetamide;N-(6-methyl-1H-benzimidazol-2-yl)methanesulfonamide;6-methyl-1,2-benzothiazole;N-(5-methyl-1,3-benzothiazol-2-yl)acetamide;N-(5-methyl-1,3-benzothiazol-2-yl)methanesulfonamide;6-methyl-1,2-benzoxazole;N-(5-methyl-1,3-benzoxazol-2-yl)acetamide;N-(5-methyl-1,3-benzoxazol-2-yl)methanesulfonamide;2-methylfuro[2,3-b]pyridine;3-methyl-2H-indazole;6-methyl-1H-indazole;3-methyl-1,5-naphthyridine;2-methyl-1H-pyrrolo[2,3-b]pyridine;6-methylquinoline;7-methylquinoline;6-methylquinoxaline;2-methylthieno[2,3-b]pyridine
CID 157645993
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
benzene-1,2-dicarbonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;1,2-bis(trifluoromethyl)benzene;5H-cyclopenta[c]pyridine;3H-indazole;isoindole-1,3-dione;4H-naphthalen-1-one;1,5-naphthyridine;1,6-naphthyridine;1,7-naphthyridine;1,8-naphthyridine;2-phenyl-1,3-benzoxazole;pyrido[3,4-b]pyrazine;pyrido[2,3-d]pyridazine;quinazoline;1,2,3-tris(trifluoromethyl)benzene
CID 157751392
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
1,3-benzothiazole;1-benzothiophene;6-chloroimidazo[1,2-a]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;1,5-dimethylimidazole;furan;furo[2,3-c]pyridine;imidazo[1,2-a]pyridine;5H-imidazo[1,2-b]pyrazole;1H-imidazole;1H-indazole;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;pyrimidine;1H-pyrrole;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;1,2,4-triazine;1,3,5-triazine;5-(trifluoromethyl)-1H-pyrazole
CID 158082249
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 158592718
CID 158592718

Frequently Asked Questions

What is the IUPAC name of benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole?
The IUPAC name of benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole (CID 157431233) is benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole.
What is the SMILES notation for benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole?
The canonical SMILES for benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NC=NC1.C1=NN=CC1.C1=c2ccccc2=CC1.C1=c2ccccc2=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnnnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncc2[nH]cnc2n1.
What is the InChIKey of benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole?
The InChIKey is BQOGCQOICWIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8.C9H7N.3C9H8.C8H7N.2C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C6H6.C5H4N4.2C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S.2C3H3N3.3C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;3*1-2-5-9-7-3-6-8(9)4-1;4*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-4-5(8-2-6-1)9-3-7-4;2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-6-3-4-1;1-2-4-6-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h2*1-8H;1-7H;3*1-2,4-7H,3H2;1-6,9H;3*1-6H;2*1-5H,(H,8,9);2*1-5H;1-6H;1-3H,(H,6,7,8,9);2*1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;2*1-3H;1,3H,2H2;2-3H,1H2;1-2H,3H2;4*1-3H;1-2H,(H,3,4,5).
What are the key properties of benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole?
benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole has a molecular weight of 3405.27 g/mol, XLogP of 43.51, 0 rotatable bonds, 5 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-benzimidazole;bis(1-benzofuran);1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;1H-indazole;tris(2H-indene);1H-indole;naphthalene;1,2-oxazole;1,3-oxazole;7H-purine;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;bis(pyridine);pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;2H-triazole is sourced from PubChem (CID 157431233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).