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

C55H58N22O4S2 — CID 159529447

IUPAC1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.c1ncncn1.c1ncon1.c1nnco1
InChIInChI=1S/C7H6N2.C5H5N.2C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.2C2H2N2O/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;4*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;1-3-4-2-5-1;1-3-2-5-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;2*1-5H;2*1-4H;1-3H;2*1-3H,(H,4,5);2*1-3H;2*1-2H
InChIKeyMCUOOJVDJXWTGV-UHFFFAOYSA-N
MW1155.35 g/mol
LogP11.30
Rot. Bonds

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

1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine (PubChem CID 159529447) has the molecular formula C55H58N22O4S2 and a molecular weight of 1155.35 g/mol. Its IUPAC name is 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine.

Molecular Properties

Compound Name1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine
PubChem CID159529447
Molecular FormulaC55H58N22O4S2
Molecular Weight1155.35 g/mol
Exact Mass1154.45
IUPAC Name1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine
SMILESc1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.c1ncncn1.c1ncon1.c1nnco1
InChIInChI=1S/C7H6N2.C5H5N.2C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.2C2H2N2O/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;4*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;1-3-4-2-5-1;1-3-2-5-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;2*1-5H;2*1-4H;1-3H;2*1-3H,(H,4,5);2*1-3H;2*1-2H
InChIKeyMCUOOJVDJXWTGV-UHFFFAOYSA-N
XLogP11.30
TPSA350.64 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.35
LogP ≤ 511.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine?
The IUPAC name of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine (CID 159529447) is 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine.
What is the SMILES notation for 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine?
The canonical SMILES for 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine is c1c[nH]cn1.c1cc[nH]c1.c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.c1ncncn1.c1ncon1.c1nnco1.
What is the InChIKey of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine?
The InChIKey is MCUOOJVDJXWTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2.C5H5N.2C4H4N2.2C4H5N.C4H4O.C4H4S.C3H3N3.2C3H4N2.C3H3NO.C3H3NS.2C2H2N2O/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;4*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;1-3-4-2-5-1;1-3-2-5-4-1/h1-5H,(H,8,9);1-5H;2*1-4H;2*1-5H;2*1-4H;1-3H;2*1-3H,(H,4,5);2*1-3H;2*1-2H.
What are the key properties of 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine?
1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine has a molecular weight of 1155.35 g/mol, XLogP of 11.30, 0 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene;1,3,5-triazine is sourced from PubChem (CID 159529447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).