furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole

C40H46N18O4S3 — CID 157113155

IUPACfuran;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
SMILESC1=CCN=C1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/2C4H5N.C4H4O.C4H4S.3C3H4N2.2C3H3NO.C3H3NS.C2H3N3.C2H2N2O.C2H2N2S/c4*1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;2*1-3-4-2-5-1/h1-3H,4H2;1-5H;2*1-4H;3*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);2*1-2H
InChIKeyAHBWSZWOBLYMAP-UHFFFAOYSA-N
MW939.13 g/mol
LogP8.80
Rot. Bonds

About furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole

furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole (PubChem CID 157113155) has the molecular formula C40H46N18O4S3 and a molecular weight of 939.13 g/mol. Its IUPAC name is furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole.

Molecular Properties

Compound Namefuran;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
PubChem CID157113155
Molecular FormulaC40H46N18O4S3
Molecular Weight939.13 g/mol
Exact Mass938.31
IUPAC Namefuran;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
SMILESC1=CCN=C1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nnco1.c1nncs1
InChIInChI=1S/2C4H5N.C4H4O.C4H4S.3C3H4N2.2C3H3NO.C3H3NS.C2H3N3.C2H2N2O.C2H2N2S/c4*1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;2*1-3-4-2-5-1/h1-3H,4H2;1-5H;2*1-4H;3*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);2*1-2H
InChIKeyAHBWSZWOBLYMAP-UHFFFAOYSA-N
XLogP8.80
TPSA298.55 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.13
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole with MolForge

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Related Compounds

furan;1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;thiophene
CID 68629579
furan;1H-imidazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 69493878
2-[1-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-5-(2H-tetrazol-5-yl)-1-(2H-triazol-4-yl)-1,3-thiazol-4-yl]-1,3-oxazole
CID 140979130
2-[1-(furan-2-yl)-5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-1-(1H-pyrazol-5-yl)-1-(1H-pyrrol-2-yl)-1-thiophen-2-yl-1,3-thiazol-4-yl]-1,3-oxazole
CID 141035146
2,5-dimethyl-1,3,4-oxadiazole;3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1,2,4-thiadiazole;ethane;3-methylfuran;2-methyl-1H-imidazole;1-methylpyrrole;3-methylthiophene;1-methyl-1,2,4-triazole;bis(5-methyl-1H-1,2,4-triazole)
CID 157054085
ethane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157084765
bis(4,5-dimethyloxadiazole);1,3-dimethylpyrrole;4,5-dimethyl-2H-triazole;ethane;methane;2-methylfuran;3-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3,4-thiadiazole;3-methyl-1,2,4-thiadiazole;4-methylthiadiazole;5-methylthiadiazole;5-methyl-1,2,4-thiadiazole;2-methyl-1,3-thiazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 157089703
furan;1H-imidazole;tetradecakis(2-methylpropane);1,2,4-oxadiazole;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157126387
ethane;furan;1H-imidazole;1,2,4-oxadiazole;1,3-oxazole;1H-pyrrole;1,2,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157128509
furan;1H-imidazole;undecakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole
CID 157128700
benzene;cyclopenta-1,3-diene;furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2H-pyran;pyrazine;1H-pyrazole;pyridazine;pyridine;1H-pyridin-2-one;bis(pyrimidine);1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157131955
2,5-diethyl-1,3,4-oxadiazole;2,5-diethyl-1,3,4-thiadiazole;ethane;furan;1H-imidazole;1-methylpyrazole;1,2-oxazole;1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157148408

Frequently Asked Questions

What is the IUPAC name of furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
The IUPAC name of furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole (CID 157113155) is furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole.
What is the SMILES notation for furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
The canonical SMILES for furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole is C1=CCN=C1.c1c[nH]cn1.c1c[nH]cn1.c1cc[nH]c1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1nnco1.c1nncs1.
What is the InChIKey of furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
The InChIKey is AHBWSZWOBLYMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H5N.C4H4O.C4H4S.3C3H4N2.2C3H3NO.C3H3NS.C2H3N3.C2H2N2O.C2H2N2S/c4*1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;2*1-3-4-2-5-1/h1-3H,4H2;1-5H;2*1-4H;3*1-3H,(H,4,5);3*1-3H;1-2H,(H,3,4,5);2*1-2H.
What are the key properties of furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole?
furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole has a molecular weight of 939.13 g/mol, XLogP of 8.80, 0 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole is sourced from PubChem (CID 157113155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).