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

C38H42N20OS — CID 158742990

IUPAC1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.C4H5N.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.C2H3N3/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;1-2-4-5-3-1;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;1-2-4-5-3-1/h1-5H;3*1-4H;1-5H;1-3H;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5)
InChIKeyIMNNQJIETUYSJT-UHFFFAOYSA-N
MW826.96 g/mol
LogP5.84
Rot. Bonds

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

1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole (PubChem CID 158742990) has the molecular formula C38H42N20OS and a molecular weight of 826.96 g/mol. Its IUPAC name is 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole.

Molecular Properties

Compound Name1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole
PubChem CID158742990
Molecular FormulaC38H42N20OS
Molecular Weight826.96 g/mol
Exact Mass826.36
IUPAC Name1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.C4H5N.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.C2H3N3/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;1-2-4-5-3-1;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;1-2-4-5-3-1/h1-5H;3*1-4H;1-5H;1-3H;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5)
InChIKeyIMNNQJIETUYSJT-UHFFFAOYSA-N
XLogP5.84
TPSA282.54 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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

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Related Compounds

cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1H-imidazole;bis(2-propan-2-yl-1,3-oxazole);2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-2H-pyrrole;2-propan-2-yl-4-(trifluoromethyl)-1,3-thiazole
CID 161987398
2-[2-(1H-imidazol-2-yl)-3-piperidin-1-yl-3-(1H-pyrazol-5-yl)-2-pyridin-2-yl-4-(thiadiazol-4-yl)-5-(1,3-thiazol-2-yl)pyrrol-1-yl]-1,3-oxazole
CID 141013614
2-[3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-5-(1H-pyrrol-2-yl)-2-(1,3-thiazol-2-yl)-5-(5-thiophen-2-yl-2H-triazol-4-yl)tetrazolidin-1-yl]-1,3-oxazole
CID 141050956
2-[2-(1H-benzimidazol-2-yl)-8-(1,3-benzothiazol-2-yl)-4-(1H-imidazol-2-yl)-1-pyrazin-2-yl-9-(1H-pyrazol-5-yl)-6-pyridazin-3-yl-3-pyrimidin-2-ylpurin-2-yl]-1,3-oxazole
CID 141157870
1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole
CID 157049747
2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1,3-oxazole;4-propan-2-yl-1,3-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrazine;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine;bis(4-propan-2-ylpyridazine);2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 157105515
1H-imidazole;methane;dodecakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1,3,5-triazine
CID 157309673
2,3-di(propan-2-yl)-1H-imidazo[1,5-a]imidazole;5,6-di(propan-2-yl)-7H-imidazo[1,2-a]imidazole;2,3-di(propan-2-yl)imidazo[1,2-a]pyrazine;2,3-di(propan-2-yl)imidazo[1,2-a]pyridine;2,3-di(propan-2-yl)imidazo[1,2-a]pyrimidine;6,7-di(propan-2-yl)imidazo[1,2-a][1,3,5]triazine;5,6-di(propan-2-yl)imidazo[2,1-b][1,3]oxazole;2,3-di(propan-2-yl)imidazo[1,2-b]pyridazine;5,6-di(propan-2-yl)imidazo[2,1-b][1,3]thiazole;6,7-di(propan-2-yl)imidazo[1,2-b][1,2,4]triazine;2,3-di(propan-2-yl)imidazo[1,2-c]pyrimidine;6,7-di(propan-2-yl)imidazo[2,1-c][1,2,4]triazine;5,6-di(propan-2-yl)-1H-imidazo[2,1-c][1,2,4]triazole;5,6-di(propan-2-yl)imidazo[1,2-d][1,2,4]oxadiazole;2,3-di(propan-2-yl)imidazo[1,2-d][1,2,4]triazine;6,7-di(propan-2-yl)imidazo[2,1-f][1,2,4]triazine;2,3-di(propan-2-yl)-1H-pyrrolo[1,2-a]imidazole
CID 157313547
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157340385
tert-butylbenzene;2-tert-butylpyrazine;2-tert-butyl-1,3,4-thiadiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;octakis(2,2-dimethylpropane);1H-imidazole;methane;1,3-oxazole;pyridine;2H-pyrrole;3H-pyrrolo[3,2-b]pyridine;bis(7H-pyrrolo[3,4-d]pyrimidine);1,3-thiazole
CID 157417324
1H-imidazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridine;pyrimidine;1,3-thiazole;bis(1H-1,2,4-triazole)
CID 157434477
1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole
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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole?
The IUPAC name of 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole (CID 158742990) is 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole.
What is the SMILES notation for 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole?
The canonical SMILES for 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole is c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1.
What is the InChIKey of 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole?
The InChIKey is IMNNQJIETUYSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.C4H5N.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.C2H3N3/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;1-2-4-5-3-1;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;1-2-4-5-3-1/h1-5H;3*1-4H;1-5H;1-3H;2*1-3H,(H,4,5);2*1-3H;1-2H,(H,3,4,5).
What are the key properties of 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole?
1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole has a molecular weight of 826.96 g/mol, XLogP of 5.84, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole is sourced from PubChem (CID 158742990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).