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-methylimidazole;1-methylindole;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

C262H377F2N35O14S7 — CID 161124010

About 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-methylimidazole;1-methylindole;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

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-methylimidazole;1-methylindole;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 (PubChem CID 161124010) has the molecular formula C262H377F2N35O14S7 and a molecular weight of 4503.59 g/mol. Its IUPAC name is 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-methylimidazole;1-methylindole;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.

Molecular Properties

• Compound Name: 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-methylimidazole;1-methylindole;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
• PubChem CID: 161124010
• Molecular Formula: C262H377F2N35O14S7
• Molecular Weight: 4503.59 g/mol
• Exact Mass: 4499.79
• IUPAC Name: 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-methylimidazole;1-methylindole;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
• SMILES: C1=CCC=C1.C1CCNCC1.C1CCOCC1.C1CCSCC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1ccnc1.FC1(F)Oc2ccccc2O1.OCc1ccccc1.Oc1ccccc1.c1cc2ocnc2cn1.c1cc2scnc2cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2nncnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnc2scnc2c1.c1cncnc1.c1cnnnc1.c1cocn1.c1cscn1.c1ncncn1
• InChI: InChI=1S/C9H9N.C9H7N.3C8H6N2.2C8H7N.C8H8O2.C8H8O.C8H6S.C7H4F2O2.C7H5N3.C7H5NS.C7H6O2.C7H8O.C6H4N2O.2C6H4N2S.C6H6O.C6H6.C5H11N.C5H5N.C5H10O.C5H10S.C5H6.C4H6N2.C4H4N2.C4H9NO.C4H4O.C4H4S.2C3H3N3.C3H3NO.C3H3NS.29C2H6/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;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;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-10-7;2*1-2-4-7-6(3-1)8-5-9-7;8-6-7-4-2-1-3-5-7;2*1-2-7-3-5-6(1)9-4-8-5;1-2-5-6(7-3-1)9-4-8-5;7-6-4-2-1-3-5-6;5*1-2-4-6-5-3-1;1-2-4-5-3-1;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-3-6-4-2-5-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-6-5-3-1;2*1-2-5-3-4-1;29*1-2/h2-7H,1H3;1-7H;3*1-6H;2*1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H;1-5H;1-5H;1-4H,5H2;1-5,8H,6H2;3*1-4H;1-5,7H;1-6H;6H,1-5H2;1-5H;2*1-5H2;1-4H,5H2;2-4H,1H3;1-4H;5H,1-4H2;2*1-4H;2*1-3H;2*1-3H;29*1-2H3
• InChIKey: ULHWMWPQMUKYIW-UHFFFAOYSA-N
• XLogP: 76.51
• TPSA: 602.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 54
• Rotatable Bonds: 1
• Heavy Atoms: 320
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4503.59
LogP ≤ 5	76.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 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-methylimidazole;1-methylindole;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?

The IUPAC name of 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-methylimidazole;1-methylindole;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 161124010) is 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-methylimidazole;1-methylindole;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.

What is the SMILES notation for 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-methylimidazole;1-methylindole;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?

The canonical SMILES for 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-methylimidazole;1-methylindole;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 is C1=CCC=C1.C1CCNCC1.C1CCOCC1.C1CCSCC1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1ccnc1.FC1(F)Oc2ccccc2O1.OCc1ccccc1.Oc1ccccc1.c1cc2ocnc2cn1.c1cc2scnc2cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2nnccc2c1.c1ccc2nncnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnc2scnc2c1.c1cncnc1.c1cnnnc1.c1cocn1.c1cscn1.c1ncncn1.

What is the InChIKey of 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-methylimidazole;1-methylindole;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?

The InChIKey is ULHWMWPQMUKYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.C9H7N.3C8H6N2.2C8H7N.C8H8O2.C8H8O.C8H6S.C7H4F2O2.C7H5N3.C7H5NS.C7H6O2.C7H8O.C6H4N2O.2C6H4N2S.C6H6O.C6H6.C5H11N.C5H5N.C5H10O.C5H10S.C5H6.C4H6N2.C4H4N2.C4H9NO.C4H4O.C4H4S.2C3H3N3.C3H3NO.C3H3NS.29C2H6/c1-10-7-6-8-4-2-3-5-9(8)10;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;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;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-2-4-7-6(3-1)8-5-9-10-7;2*1-2-4-7-6(3-1)8-5-9-7;8-6-7-4-2-1-3-5-7;2*1-2-7-3-5-6(1)9-4-8-5;1-2-5-6(7-3-1)9-4-8-5;7-6-4-2-1-3-5-6;5*1-2-4-6-5-3-1;1-2-4-5-3-1;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-3-6-4-2-5-1;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-6-5-3-1;2*1-2-5-3-4-1;29*1-2/h2-7H,1H3;1-7H;3*1-6H;2*1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-4H;1-5H;1-5H;1-4H,5H2;1-5,8H,6H2;3*1-4H;1-5,7H;1-6H;6H,1-5H2;1-5H;2*1-5H2;1-4H,5H2;2-4H,1H3;1-4H;5H,1-4H2;2*1-4H;2*1-3H;2*1-3H;29*1-2H3.

What are the key properties of 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-methylimidazole;1-methylindole;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?

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-methylimidazole;1-methylindole;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 has a molecular weight of 4503.59 g/mol, XLogP of 76.51, 1 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methylimidazole;1-methylindole;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 is sourced from PubChem (CID 161124010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).