1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine

C109H101N21O5S5 — CID 158200878

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine (PubChem CID 158200878) has the molecular formula C109H101N21O5S5 and a molecular weight of 1945.48 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine.

Molecular Properties

• Compound Name: 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
• PubChem CID: 158200878
• Molecular Formula: C109H101N21O5S5
• Molecular Weight: 1945.48 g/mol
• Exact Mass: 1943.69
• IUPAC Name: 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
• SMILES: C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.[O-][n+]1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1
• InChI: InChI=1S/2C9H7N.C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NS.C5H5NO.C5H5N.C5H6.C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.C3H4N2.2C3H3NO.2C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h2*1-7H;1-6,9H;2*1-6H;1-5H,(H,8,9);1-5H;1-5H;1-5H;1-4H,5H2;1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-3H;1-2H,3H2;4*1-3H
• InChIKey: GAXNLOFEDWZDDA-UHFFFAOYSA-N
• XLogP: 28.31
• TPSA: 340.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.48
LogP ≤ 5	28.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine?

The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine (CID 158200878) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine.

What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine?

The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.[O-][n+]1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1.

What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine?

The InChIKey is GAXNLOFEDWZDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.C8H7N.C8H6O.C8H6S.C7H6N2.C7H5NS.C5H5NO.C5H5N.C5H6.C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.C3H4N2.2C3H3NO.2C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;3*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h2*1-7H;1-6,9H;2*1-6H;1-5H,(H,8,9);1-5H;1-5H;1-5H;1-4H,5H2;1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-3H;1-2H,3H2;4*1-3H.

What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine?

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine has a molecular weight of 1945.48 g/mol, XLogP of 28.31, 0 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;cyclopenta-1,3-diene;furan;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;3H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine is sourced from PubChem (CID 158200878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).