4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine

C41H44N20O4 — CID 165053975

IUPAC4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine
SMILESC1=CCN=C1.C1=CN=CC1.C1=NC=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cocn1.c1ncon1.c1nnco1
InChIInChI=1S/C5H5N.3C4H4N2.2C4H5N.C3H3N3.C3H4N2.2C3H3NO.2C2H2N2O/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;2*1-2-4-5-3-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1/h1-5H;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-3H;1,3H,2H2;2*1-3H;2*1-2H
InChIKeyQCJNLENUFOHDSG-UHFFFAOYSA-N
MW880.94 g/mol
LogP5.57
Rot. Bonds

About 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine

4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine (PubChem CID 165053975) has the molecular formula C41H44N20O4 and a molecular weight of 880.94 g/mol. Its IUPAC name is 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine.

Molecular Properties

Compound Name4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine
PubChem CID165053975
Molecular FormulaC41H44N20O4
Molecular Weight880.94 g/mol
Exact Mass880.39
IUPAC Name4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine
SMILESC1=CCN=C1.C1=CN=CC1.C1=NC=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cocn1.c1ncon1.c1nnco1
InChIInChI=1S/C5H5N.3C4H4N2.2C4H5N.C3H3N3.C3H4N2.2C3H3NO.2C2H2N2O/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;2*1-2-4-5-3-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1/h1-5H;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-3H;1,3H,2H2;2*1-3H;2*1-2H
InChIKeyQCJNLENUFOHDSG-UHFFFAOYSA-N
XLogP5.57
TPSA308.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine with MolForge

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Related Compounds

CID 160508842
CID 160508842
1,2-oxazole;1,3-oxazole;pyridine;pyrimidine
CID 158432652
cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;bis(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;4H-triazole
CID 158098937
cyclopenta-1,3-diene;ethane;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;triazine;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 161254400
furan;1H-imidazole;4H-imidazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;bis(pyridine);1H-pyrrole;3H-pyrrole;1,3,4-thiadiazole;thiophene;bis(2H-triazole)
CID 158704713
benzene;cyclopenta-1,3-diene;1,3,4-oxadiazole;2H-pyrrole
CID 157346245
cyclopenta-1,3-diene;furan;1-methylimidazole;1,2-oxazole;1,3-oxazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158394644
bis(2,2-dimethylpropane);4H-imidazole;1,3-oxazole
CID 160938020
bis(1H-benzimidazole);1-benzofuran;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;1-benzothiophene 1,1-dioxide;1-benzothiophene 1-oxide;2H-benzotriazole;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;4H-imidazole;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;1H-pyrrolo[3,2-b]pyridine;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 159414887
1,3-oxazole;pyridazine
CID 68625307
imidazol-3-ide;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;quinoline;quinoxaline;1,3-thiazole;yttrium
CID 157458212
1H-benzimidazole;1-benzofuran;2,1,3-benzothiadiazole;1,2-benzothiazole;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;2,1,3-benzoxadiazole;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;furan;1H-imidazo[4,5-b]pyridine;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;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;4H-triazole
CID 159020217

Frequently Asked Questions

What is the IUPAC name of 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine?
The IUPAC name of 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine (CID 165053975) is 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine.
What is the SMILES notation for 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine?
The canonical SMILES for 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine is C1=CCN=C1.C1=CN=CC1.C1=NC=NC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cnncn1.c1cnoc1.c1cocn1.c1ncon1.c1nnco1.
What is the InChIKey of 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine?
The InChIKey is QCJNLENUFOHDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.2C4H5N.C3H3N3.C3H4N2.2C3H3NO.2C2H2N2O/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;2*1-2-4-5-3-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1;1-3-2-5-4-1/h1-5H;3*1-4H;1,3-4H,2H2;1-3H,4H2;1-3H;1,3H,2H2;2*1-3H;2*1-2H.
What are the key properties of 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine?
4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine has a molecular weight of 880.94 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine is sourced from PubChem (CID 165053975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).