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

C46H53N21O2 — CID 161178132

IUPAC1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole
SMILESC1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1ncon1
InChIInChI=1S/C5H5N.3C4H4N2.4C4H5N.2C3H4N2.C3H3NO.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;8*1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;3*1-4H;3*1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;1-3H;1H,2H2;1-2H
InChIKeyUSBXUIJVHMYLNN-UHFFFAOYSA-N
MW932.08 g/mol
LogP8.66
Rot. Bonds

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

1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole (PubChem CID 161178132) has the molecular formula C46H53N21O2 and a molecular weight of 932.08 g/mol. Its IUPAC name is 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole.

Molecular Properties

Compound Name1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole
PubChem CID161178132
Molecular FormulaC46H53N21O2
Molecular Weight932.08 g/mol
Exact Mass931.47
IUPAC Name1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole
SMILESC1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1ncon1
InChIInChI=1S/C5H5N.3C4H4N2.4C4H5N.2C3H4N2.C3H3NO.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;8*1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;3*1-4H;3*1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;1-3H;1H,2H2;1-2H
InChIKeyUSBXUIJVHMYLNN-UHFFFAOYSA-N
XLogP8.66
TPSA291.14 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.08
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole?
The IUPAC name of 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole (CID 161178132) is 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole.
What is the SMILES notation for 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole?
The canonical SMILES for 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole is C1=CCN=C1.C1=CN=CC1.C1=CN=CC1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.C1=NN=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnoc1.c1ncon1.
What is the InChIKey of 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole?
The InChIKey is USBXUIJVHMYLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.4C4H5N.2C3H4N2.C3H3NO.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;8*1-2-4-5-3-1;1-3-2-5-4-1/h1-5H;3*1-4H;3*1,3-4H,2H2;1-3H,4H2;2-3H,1H2;1-2H,3H2;1-3H;1H,2H2;1-2H.
What are the key properties of 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole?
1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole has a molecular weight of 932.08 g/mol, XLogP of 8.66, 0 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-oxadiazole;1,2-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;tris(3H-pyrrole);4H-triazole is sourced from PubChem (CID 161178132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).