1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine

C57H61N21O4S — CID 157137575

IUPAC1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
SMILESC1=CN=CC1.c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cocn1.c1ncncn1.c1ncon1
InChIInChI=1S/C7H6N2.C5H5N.2C4H4N2.3C4H5N.C4H4O.C4H4S.C3H3N3.2C3H4N2.2C3H3NO.C2H2N2O/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;5*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;1,3-4H,2H2;2*1-5H;2*1-4H;1-3H;2*1-3H,(H,4,5);2*1-3H;1-2H
InChIKeyAJUMKCYCGPITNH-UHFFFAOYSA-N
MW1136.33 g/mol
LogP11.74
Rot. Bonds

About 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine

1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine (PubChem CID 157137575) has the molecular formula C57H61N21O4S and a molecular weight of 1136.33 g/mol. Its IUPAC name is 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine.

Molecular Properties

Compound Name1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
PubChem CID157137575
Molecular FormulaC57H61N21O4S
Molecular Weight1136.33 g/mol
Exact Mass1135.49
IUPAC Name1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
SMILESC1=CN=CC1.c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cocn1.c1ncncn1.c1ncon1
InChIInChI=1S/C7H6N2.C5H5N.2C4H4N2.3C4H5N.C4H4O.C4H4S.C3H3N3.2C3H4N2.2C3H3NO.C2H2N2O/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;5*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;1,3-4H,2H2;2*1-5H;2*1-4H;1-3H;2*1-3H,(H,4,5);2*1-3H;1-2H
InChIKeyAJUMKCYCGPITNH-UHFFFAOYSA-N
XLogP11.74
TPSA337.22 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001136.33
LogP ≤ 511.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine with MolForge

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Related Compounds

furan;2-(furan-2-yl)-3-(1H-imidazol-2-yl)-4-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-thiophen-2-yl-1,2-oxazole;1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;thiophene
CID 67212847
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;tris(7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);7-methyl-3-(methylamino)-1-phenylazepan-2-one;7-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-(1H-pyrrol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
CID 157066236
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
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 157108042
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
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
benzene;furan;1H-imidazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;thiophene;1,3,5-triazine
CID 157132512
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
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine
CID 157165748
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;isoquinoline;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 157192915
benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene
CID 157243663
1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
CID 157251765

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine?
The IUPAC name of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine (CID 157137575) is 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine.
What is the SMILES notation for 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine?
The canonical SMILES for 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine is C1=CN=CC1.c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cocn1.c1ncncn1.c1ncon1.
What is the InChIKey of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine?
The InChIKey is AJUMKCYCGPITNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C5H5N.2C4H4N2.3C4H5N.C4H4O.C4H4S.C3H3N3.2C3H4N2.2C3H3NO.C2H2N2O/c1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;5*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;1,3-4H,2H2;2*1-5H;2*1-4H;1-3H;2*1-3H,(H,4,5);2*1-3H;1-2H.
What are the key properties of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine?
1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine has a molecular weight of 1136.33 g/mol, XLogP of 11.74, 0 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine is sourced from PubChem (CID 157137575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).