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

C50H54N18O3S3 — CID 158352593

IUPACfuran;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole
SMILESC1=CCN=C1.C1=NCN=N1.c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.2C4H5N.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.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;4*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;1-3-2-5-4-1/h1-5H;3*1-4H;1-3H,4H2;1-5H;2*1-4H;1-3H,(H,4,5);4*1-3H;1H,2H2
InChIKeyGSMPGGWXRSECPZ-UHFFFAOYSA-N
MW1051.31 g/mol
LogP11.66
Rot. Bonds

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

furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole (PubChem CID 158352593) has the molecular formula C50H54N18O3S3 and a molecular weight of 1051.31 g/mol. Its IUPAC name is furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole.

Molecular Properties

Compound Namefuran;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole
PubChem CID158352593
Molecular FormulaC50H54N18O3S3
Molecular Weight1051.31 g/mol
Exact Mass1050.38
IUPAC Namefuran;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole
SMILESC1=CCN=C1.C1=NCN=N1.c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.2C4H5N.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.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;4*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;1-3-2-5-4-1/h1-5H;3*1-4H;1-3H,4H2;1-5H;2*1-4H;1-3H,(H,4,5);4*1-3H;1H,2H2
InChIKeyGSMPGGWXRSECPZ-UHFFFAOYSA-N
XLogP11.66
TPSA275.12 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.31
LogP ≤ 511.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

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

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Related Compounds

furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323
furan;1H-imidazole;oxatriazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158609169
benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
CID 167560901
furan;1,2-oxazole;1,3-oxazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 158545313
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;tris(pyrimidine);1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;2H-triazole
CID 161092012
benzene;furan;1H-imidazole;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,2-thiazole;1,3-thiazole;thiophene;2H-triazole
CID 160805940
benzene;furan;1H-imidazole;1-methylpyrrole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyrimidine;1H-pyrrole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 158407514
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,3,4-oxadiazole;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 158189340
ethane;furan;1H-imidazole;1H-indole;1,2-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;5H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 159493713
1H-imidazole;1,2-oxazole;1,3-oxazole;propane;pyridine;1,3-thiazole;thiophene
CID 158040610
1H-benzimidazole;1-benzothiophene;furan;1H-imidazole;1H-indole;methane;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;bis(pyridine);pyrimidine;1H-pyrrole;quinoxaline;1,2-thiazole;1,3-thiazole;thieno[3,2-b]thiophene;thiophene;1,3,5-triazine;2H-triazole
CID 159170221
furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 158458577

Frequently Asked Questions

What is the IUPAC name of furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole?
The IUPAC name of furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole (CID 158352593) is furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole.
What is the SMILES notation for furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole?
The canonical SMILES for furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole is C1=CCN=C1.C1=NCN=N1.c1c[nH]cn1.c1cc[nH]c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cscn1.
What is the InChIKey of furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole?
The InChIKey is GSMPGGWXRSECPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.2C4H5N.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.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;4*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;1-3-2-5-4-1/h1-5H;3*1-4H;1-3H,4H2;1-5H;2*1-4H;1-3H,(H,4,5);4*1-3H;1H,2H2.
What are the key properties of furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole?
furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole has a molecular weight of 1051.31 g/mol, XLogP of 11.66, 0 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole is sourced from PubChem (CID 158352593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).