1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole

C45H51N21O3 — CID 160588220

About 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole

1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole (PubChem CID 160588220) has the molecular formula C45H51N21O3 and a molecular weight of 934.05 g/mol. Its IUPAC name is 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole.

Molecular Properties

• Compound Name: 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole
• PubChem CID: 160588220
• Molecular Formula: C45H51N21O3
• Molecular Weight: 934.05 g/mol
• Exact Mass: 933.45
• IUPAC Name: 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole
• SMILES: C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1ncon1
• InChI: InChI=1S/C5H5N.3C4H4N2.3C4H5N.2C3H4N2.2C3H3NO.C2H3N3.C2H2N2O/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;5*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;3*1-4H;2*1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;2*1-3H;1H,2H2;1-2H
• InChIKey: RCQZIZHWIFVZLE-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 304.81 Ų
• H-Bond Acceptors: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.05
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole?

The IUPAC name of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole (CID 160588220) is 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole.

What is the SMILES notation for 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole?

The canonical SMILES for 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole is C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1ncon1.

What is the InChIKey of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole?

The InChIKey is RCQZIZHWIFVZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.3C4H5N.2C3H4N2.2C3H3NO.C2H3N3.C2H2N2O/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;5*1-2-4-5-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;3*1-4H;2*1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;2*1-3H;1H,2H2;1-2H.

What are the key properties of 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole?

1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole has a molecular weight of 934.05 g/mol, XLogP of 8.36, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;bis(3H-pyrrole);4H-triazole is sourced from PubChem (CID 160588220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).