azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)

C131H203N39O10S3 — CID 157497122

About azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)

azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole) (PubChem CID 157497122) has the molecular formula C131H203N39O10S3 and a molecular weight of 2580.53 g/mol. Its IUPAC name is azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole).

Molecular Properties

• Compound Name: azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)
• PubChem CID: 157497122
• Molecular Formula: C131H203N39O10S3
• Molecular Weight: 2580.53 g/mol
• Exact Mass: 2578.57
• IUPAC Name: azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)
• SMILES: C1C2CC1C2.C1CC1.C1CCC1.C1CCCCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCSC1.C1CNC1.C1CNCCN1.C1COC1.C1COCCN1.C1COCCO1.C=C1CCCN1.O=c1cccc[nH]1.O=c1cccn[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncncn1
• InChI: InChI=1S/C6H12.C6H6.C5H5NO.C5H9N.C5H11N.C5H5N.C5H10O.C5H8.C4H4N2O.C4H10N2.3C4H4N2.C4H9NO.C4H9N.C4H5N.C4H8O2.C4H8O.C4H4O.C4H8S.C4H4S.C4H8.2C3H3N3.2C3H4N2.C3H3NO.C3H3NS.C3H7N.C3H6O.C3H6.3C2H3N3/c2*1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;1-5-3-2-4-6-5;3*1-2-4-6-5-3-1;1-4-2-5(1)3-4;7-4-2-1-3-5-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-3-6-4-2-5-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;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;2*1-2-5-3-4-1;2*1-2-4-3-1;1-2-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-6H2;1-6H;1-4H,(H,6,7);6H,1-4H2;6H,1-5H2;1-5H;1-5H2;4-5H,1-3H2;1-3H,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;1-5H;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-4H2;2*1-3H;2*1-3H,(H,4,5);2*1-3H;4H,1-3H2;1-3H2;1-3H2;3*1-2H,(H,3,4,5)
• InChIKey: BXYUJCMEUFNUIY-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 635.69 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 44
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2580.53
LogP ≤ 5	21.38
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)?

The IUPAC name of azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole) (CID 157497122) is azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole).

What is the SMILES notation for azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)?

The canonical SMILES for azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole) is C1C2CC1C2.C1CC1.C1CCC1.C1CCCCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCSC1.C1CNC1.C1CNCCN1.C1COC1.C1COCCN1.C1COCCO1.C=C1CCCN1.O=c1cccc[nH]1.O=c1cccn[nH]1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncncn1.

What is the InChIKey of azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)?

The InChIKey is BXYUJCMEUFNUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12.C6H6.C5H5NO.C5H9N.C5H11N.C5H5N.C5H10O.C5H8.C4H4N2O.C4H10N2.3C4H4N2.C4H9NO.C4H9N.C4H5N.C4H8O2.C4H8O.C4H4O.C4H8S.C4H4S.C4H8.2C3H3N3.2C3H4N2.C3H3NO.C3H3NS.C3H7N.C3H6O.C3H6.3C2H3N3/c2*1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;1-5-3-2-4-6-5;3*1-2-4-6-5-3-1;1-4-2-5(1)3-4;7-4-2-1-3-5-6-4;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-3-6-4-2-5-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;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;2*1-2-5-3-4-1;2*1-2-4-3-1;1-2-3-1;1-3-2-5-4-1;2*1-2-4-5-3-1/h1-6H2;1-6H;1-4H,(H,6,7);6H,1-4H2;6H,1-5H2;1-5H;1-5H2;4-5H,1-3H2;1-3H,(H,6,7);5-6H,1-4H2;3*1-4H;5H,1-4H2;5H,1-4H2;1-5H;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-4H2;2*1-3H;2*1-3H,(H,4,5);2*1-3H;4H,1-3H2;1-3H2;1-3H2;3*1-2H,(H,3,4,5).

What are the key properties of azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)?

azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole) has a molecular weight of 2580.53 g/mol, XLogP of 21.38, 0 rotatable bonds, 15 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;benzene;bicyclo[1.1.1]pentane;cyclobutane;cyclohexane;cyclopropane;1,4-dioxane;furan;1H-imidazole;2-methylidenepyrrolidine;morpholine;oxane;1,3-oxazole;oxetane;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;1H-pyridazin-6-one;pyridine;1H-pyridin-2-one;pyrimidine;1H-pyrrole;pyrrolidine;1,3-thiazole;thiolane;thiophene;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole) is sourced from PubChem (CID 157497122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).