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

C28H32N12O3 — CID 158538637

IUPAC3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole
SMILESCc1ncon1.c1cc[nH]c1.c1ccncc1.c1ccncc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1nc[nH]n1
InChIInChI=1S/2C5H5N.C4H5N.C3H4N2O.C3H4N2.2C3H3NO.C2H3N3/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2-6-5-3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1/h2*1-5H;1-5H;2H,1H3;1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5)
InChIKeyHOGBSPAQHGPSEE-UHFFFAOYSA-N
MW584.65 g/mol
LogP5.12
Rot. Bonds

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

3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole (PubChem CID 158538637) has the molecular formula C28H32N12O3 and a molecular weight of 584.65 g/mol. Its IUPAC name is 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole.

Molecular Properties

Compound Name3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole
PubChem CID158538637
Molecular FormulaC28H32N12O3
Molecular Weight584.65 g/mol
Exact Mass584.27
IUPAC Name3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole
SMILESCc1ncon1.c1cc[nH]c1.c1ccncc1.c1ccncc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1nc[nH]n1
InChIInChI=1S/2C5H5N.C4H5N.C3H4N2O.C3H4N2.2C3H3NO.C2H3N3/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2-6-5-3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1/h2*1-5H;1-5H;2H,1H3;1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5)
InChIKeyHOGBSPAQHGPSEE-UHFFFAOYSA-N
XLogP5.12
TPSA202.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-triazole
CID 157705834
benzene;furan;1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridazine;pyridine;2H-tetrazole;1H-1,2,4-triazole
CID 159207622
1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole
CID 159417022
3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole
CID 159841460
1,5-dimethyl-2-methylidenepyridine;bis(1-methylimidazole);4-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylpyrazole;4-methyl-1H-pyrazole;3-methylpyridine;5-methylpyrimidine;1-methyltriazole;1-methyl-1,2,4-triazole;toluene
CID 161522112
hexakis(2,2-dimethylpropane);1H-imidazole;tris(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;1H-1,2,4-triazole;2H-triazole
CID 161643600
ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;pyridine;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)
CID 161850744
ethane;1,3,4-oxadiazole;1,2-oxazole;1H-pyrazole;pyridine;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;bis(2H-triazole)
CID 162266310
ethane;methane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;1-propan-2-yltetrazole;2-propan-2-yltetrazole;3-propan-2-yl-1,2,4-triazine;1-propan-2-yltriazole;2-propan-2-yltriazole
CID 163648082
ethane;2-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;2-propan-2-yl-1H-pyrrole;1-propan-2-yltetrazole;2-propan-2-yltetrazole;3-propan-2-yl-1,2,4-triazine;1-propan-2-yltriazole;2-propan-2-yltriazole
CID 163667438

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole?
The IUPAC name of 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole (CID 158538637) is 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole.
What is the SMILES notation for 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole?
The canonical SMILES for 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole is Cc1ncon1.c1cc[nH]c1.c1ccncc1.c1ccncc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1nc[nH]n1.
What is the InChIKey of 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole?
The InChIKey is HOGBSPAQHGPSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.C4H5N.C3H4N2O.C3H4N2.2C3H3NO.C2H3N3/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-3-4-2-6-5-3;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-3-2-5-4-1/h2*1-5H;1-5H;2H,1H3;1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5).
What are the key properties of 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole?
3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole has a molecular weight of 584.65 g/mol, XLogP of 5.12, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole is sourced from PubChem (CID 158538637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).