1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole

C181H167N55O17S14 — CID 157239573

About 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole

1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole (PubChem CID 157239573) has the molecular formula C181H167N55O17S14 and a molecular weight of 3833.63 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole.

Molecular Properties

• Compound Name: 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole
• PubChem CID: 157239573
• Molecular Formula: C181H167N55O17S14
• Molecular Weight: 3833.63 g/mol
• Exact Mass: 3830.00
• IUPAC Name: 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole
• SMILES: C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.O=S1(=O)C=CC=C1.O=S1(=O)C=Cc2ccccc21.O=S1C=CC=C1.O=S1C=Cc2ccccc21.[O-][n+]1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1conn1.c1cscn1.c1csnn1.c1ncncn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1
• InChI: InChI=1S/C8H7N.C8H6O2S.C8H6OS.C8H6O.C8H6S.2C7H6N2.2C7H5NO.2C7H5NS.C6H5N3.C5H5NO.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O2S.C4H4OS.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.2C3H3NS.C2H3N3.4C2H2N2O.4C2H2N2S/c1-2-4-8-7(3-1)5-6-9-8;9-11(10)6-5-7-3-1-2-4-8(7)11;9-10-6-5-7-3-1-2-4-8(7)10;2*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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6;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;2*1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-6-3-1-2-4-6;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;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;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1/h1-6,9H;1-6H;1-6H;2*1-6H;2*1-5H,(H,8,9);4*1-5H;1-4H,(H,7,8,9);1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-4H;1-4H;2*1-4H;2*1-3H;2-3H,1H2;1-2H,3H2;4*1-3H;1H,2H2;8*1-2H
• InChIKey: AVAVIPMOPPAZPY-UHFFFAOYSA-N
• XLogP: 40.90
• TPSA: 963.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 77
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3833.63
LogP ≤ 5	40.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	77

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;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole?

The IUPAC name of 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole (CID 157239573) is 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole.

What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole?

The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.O=S1(=O)C=CC=C1.O=S1(=O)C=Cc2ccccc21.O=S1C=CC=C1.O=S1C=Cc2ccccc21.[O-][n+]1ccccc1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2n[nH]nc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2oncc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccc2sncc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1conn1.c1cscn1.c1csnn1.c1ncncn1.c1ncon1.c1ncsn1.c1nnco1.c1nncs1.

What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole?

The InChIKey is AVAVIPMOPPAZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O2S.C8H6OS.C8H6O.C8H6S.2C7H6N2.2C7H5NO.2C7H5NS.C6H5N3.C5H5NO.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O2S.C4H4OS.C4H4O.C4H4S.2C3H3N3.2C3H4N2.2C3H3NO.2C3H3NS.C2H3N3.4C2H2N2O.4C2H2N2S/c1-2-4-8-7(3-1)5-6-9-8;9-11(10)6-5-7-3-1-2-4-8(7)11;9-10-6-5-7-3-1-2-4-8(7)10;2*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;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5(3-1)7-9-8-6;7-6-4-2-1-3-5-6;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;2*1-2-4-5-3-1;5-7(6)3-1-2-4-7;5-6-3-1-2-4-6;2*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;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;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-5-4-3-1;1-2-4-5-3-1/h1-6,9H;1-6H;1-6H;2*1-6H;2*1-5H,(H,8,9);4*1-5H;1-4H,(H,7,8,9);1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-4H;1-4H;2*1-4H;2*1-3H;2-3H,1H2;1-2H,3H2;4*1-3H;1H,2H2;8*1-2H.

What are the key properties of 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole?

1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole has a molecular weight of 3833.63 g/mol, XLogP of 40.90, 0 rotatable bonds, 4 hydrogen bond donors, and 77 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-indazole;1H-indole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-oxidopyridin-1-ium;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;thiophene 1,1-dioxide;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole is sourced from PubChem (CID 157239573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).