benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine

C58H61N17O4S2 — CID 158388637

IUPACbenzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnsc1.c1cocn1.c1cocn1.c1ncncn1.c1nnco1
InChIInChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.2C3H3NO.C3H3NS.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1/h1-6H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-3H;3*1-3H;1-2H
InChIKeyGWRAKVPAYFZAIM-UHFFFAOYSA-N
MW1124.38 g/mol
LogP12.76
Rot. Bonds

About benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine

benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine (PubChem CID 158388637) has the molecular formula C58H61N17O4S2 and a molecular weight of 1124.38 g/mol. Its IUPAC name is benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine.

Molecular Properties

Compound Namebenzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
PubChem CID158388637
Molecular FormulaC58H61N17O4S2
Molecular Weight1124.38 g/mol
Exact Mass1123.45
IUPAC Namebenzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnsc1.c1cocn1.c1cocn1.c1ncncn1.c1nnco1
InChIInChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.2C3H3NO.C3H3NS.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1/h1-6H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-3H;3*1-3H;1-2H
InChIKeyGWRAKVPAYFZAIM-UHFFFAOYSA-N
XLogP12.76
TPSA270.63 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.38
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Analyze benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine with MolForge

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Related Compounds

2H-azepine;4H-azepine;benzene;tris(cyclohepta-1,3,5-triene);cyclohexa-2,4-dien-1-one;cyclopenta-1,3-diene;bis(1,1-difluorocyclohexane);1,4-dioxine;fluorocyclohexane;3-fluoropiperidine;furan;2H-1,4-oxazine;4H-1,3-oxazine;4H-1,4-oxazine;1,3-oxazole;oxepine;pentakis(2H-pyran);4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;3H-pyrrole;1,4-thiazepine;4H-1,4-thiazine;1,3-thiazole;thiepine;thiophene;2H-thiopyran
CID 161615134
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
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
furan;2-methylidene-1H-pyridine;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;bis(pyridine);bis(1H-pyrrole);1,3-thiazole;thiophene;bis(1H-1,2,4-triazole)
CID 157252556
1,2-dimethylimidazole;1,2-dimethylpyrrole;1,3-dimethylpyrrole;2-methylfuran;3-methylfuran;2-methyl-1,3,4-oxadiazole;2-methyl-1,3-oxazole;4-methyl-1,3-oxazole;2-methylpyrazine;3-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;4-methyl-2H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;toluene
CID 157283462
furan;bis(1H-imidazole);methane;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;bis(pyrimidine);1H-pyrrole;3H-pyrrole;thiophene
CID 157348433
1,2-dimethylimidazole;1,2-dimethylpyrrole;methane;tris(2-methylcyclopenta-1,3-diene);2-methylfuran;3-methylfuran;bis(2-methyl-1,3-oxazole);2-methylpyrazine;3-methylpyridazine;bis(2-methylpyridine);3-methylpyridine;2-methylpyrimidine;5-methyl-3H-pyrrole;2-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 157358559
cyclopenta-1,3-diene;furan;icosakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;2H-tetrazole;thiadiazole;1,3,4-thiadiazole;1,2-thiazole;bis(1,3-thiazole);thiophene;2H-triazole
CID 157364884
cyclopenta-1,3-diene;furan;bis(1,2-oxazole);1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157375052
furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;1H-1,2,4-triazole
CID 157390136
cyclopenta-1,3-diene;furan;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;bis(pyridine);2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole 1-oxide;thiophene;thiophene 1-oxide;1,2,4-triazine;1,3,5-triazine;4H-triazole
CID 157512821
Benzene;1-tert-butylimidazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;4-tert-butyl-1,2,4-triazole;tetrakis(2,2-dimethylpropane);ethane;furan;1-methylimidazole;tetradecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyltriazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 157526049

Frequently Asked Questions

What is the IUPAC name of benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
The IUPAC name of benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine (CID 158388637) is benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine.
What is the SMILES notation for benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
The canonical SMILES for benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnsc1.c1cocn1.c1cocn1.c1ncncn1.c1nnco1.
What is the InChIKey of benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
The InChIKey is GWRAKVPAYFZAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.C5H6.3C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.2C3H3NO.C3H3NS.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;2*1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-4-2-6-3-5-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-3-4-2-5-1/h1-6H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-3H;3*1-3H;1-2H.
What are the key properties of benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine?
benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine has a molecular weight of 1124.38 g/mol, XLogP of 12.76, 0 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;cyclopenta-1,3-diene;furan;1,3,4-oxadiazole;bis(1,3-oxazole);pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;thiophene;1,3,5-triazine is sourced from PubChem (CID 158388637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).