1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole

C99H94N30O5S6 — CID 159110484

About 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole

1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole (PubChem CID 159110484) has the molecular formula C99H94N30O5S6 and a molecular weight of 1976.45 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole
• PubChem CID: 159110484
• Molecular Formula: C99H94N30O5S6
• Molecular Weight: 1976.45 g/mol
• Exact Mass: 1974.63
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole
• SMILES: c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1
• InChI: InChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C7H6O2.C6H4S2.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*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;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H;2*1-3H,(H,4,5);4*1-3H;1-2H,(H,3,4,5)
• InChIKey: KEKQETXWMKAJMJ-UHFFFAOYSA-N
• XLogP: 23.20
• TPSA: 461.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1976.45
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole (CID 159110484) is 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole.

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole is c1c[nH]cn1.c1cc2sccc2s1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)OCO2.c1ccc2nccnc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1ncncn1.

What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole?

The InChIKey is KEKQETXWMKAJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C8H7N.C8H6S.C7H6N2.C7H6O2.C6H4S2.C5H5N.3C4H4N2.C4H5N.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.2C3H3NS.C2H3N3/c1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;2*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;1-2-5-6-3-4-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1/h1-6H;1-6,9H;1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H;1-5H;3*1-4H;1-5H;2*1-4H;2*1-3H;2*1-3H,(H,4,5);4*1-3H;1-2H,(H,3,4,5).

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole?

1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole has a molecular weight of 1976.45 g/mol, XLogP of 23.20, 0 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,2,4-triazine;1,3,5-triazine;2H-triazole is sourced from PubChem (CID 159110484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).