benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

C117H172N34O12S5 — CID 159713272

About benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole

benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 159713272) has the molecular formula C117H172N34O12S5 and a molecular weight of 2407.22 g/mol. Its IUPAC name is benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

• Compound Name: benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
• PubChem CID: 159713272
• Molecular Formula: C117H172N34O12S5
• Molecular Weight: 2407.22 g/mol
• Exact Mass: 2405.25
• IUPAC Name: benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
• SMILES: C.C1=CCOCC1.C1=COCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCOC1.C1CCOCC1.C1COC1.C1COCCO1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1
• InChI: InChI=1S/2C6H12.C6H6.C5H5N.C5H10O.2C5H8O.C5H10.3C4H4N2.C4H5N.C4H8O2.C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.2C3H3NO.2C3H3NS.C3H6O.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.CH2N4.CH4/c7*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;1-2-4-5-3-1;1-2-6-4-3-5-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-4-3-1;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-4-5-3-1;/h2*1-6H2;1-6H;1-5H;1-5H2;2,4H,1,3,5H2;1-2H,3-5H2;1-5H2;3*1-4H;1-5H;1-4H2;1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);4*1-3H;1-3H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;1H,(H,2,3,4,5);1H4
• InChIKey: MZCMOUAARLLKCP-UHFFFAOYSA-N
• XLogP: 27.42
• TPSA: 585.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2407.22
LogP ≤ 5	27.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The IUPAC name of benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 159713272) is benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole.

What is the SMILES notation for benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The canonical SMILES for benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is C.C1=CCOCC1.C1=COCCC1.C1CC1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCCC1.C1CCOC1.C1CCOCC1.C1COC1.C1COCCO1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncon1.c1ncsn1.c1nn[nH]n1.c1nnco1.c1nncs1.

What is the InChIKey of benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

The InChIKey is MZCMOUAARLLKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12.C6H6.C5H5N.C5H10O.2C5H8O.C5H10.3C4H4N2.C4H5N.C4H8O2.C4H8O.C4H4O.C4H4S.C4H8.2C3H4N2.2C3H3NO.2C3H3NS.C3H6O.C3H6.2C2H3N3.2C2H2N2O.2C2H2N2S.CH2N4.CH4/c7*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;1-2-4-5-3-1;1-2-6-4-3-5-1;3*1-2-4-5-3-1;1-2-4-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-4-3-1;1-2-3-1;1-3-2-5-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1;1-3-4-2-5-1;1-3-2-5-4-1;1-2-4-5-3-1;/h2*1-6H2;1-6H;1-5H;1-5H2;2,4H,1,3,5H2;1-2H,3-5H2;1-5H2;3*1-4H;1-5H;1-4H2;1-4H2;2*1-4H;1-4H2;2*1-3H,(H,4,5);4*1-3H;1-3H2;1-3H2;2*1-2H,(H,3,4,5);4*1-2H;1H,(H,2,3,4,5);1H4.

What are the key properties of benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole?

benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 2407.22 g/mol, XLogP of 27.42, 0 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;cyclobutane;bis(cyclohexane);cyclopentane;cyclopropane;3,4-dihydro-2H-pyran;3,6-dihydro-2H-pyran;1,4-dioxane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxetane;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 159713272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).