benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole

C44H48N20O2 — CID 161466891

IUPACbenzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1nc[nH]n1.c1ncncn1.c1nnco1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C3H3N3.2C3H4N2.C2H3N3.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*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;1-3-2-5-4-1;1-3-4-2-5-1/h1-6H;1-5H;3*1-4H;1-5H;1-4H;1-3H;2*1-3H,(H,4,5);1-2H,(H,3,4,5);1-2H
InChIKeyWCOBWAUUMAPTJN-UHFFFAOYSA-N
MW889.01 g/mol
LogP7.06
Rot. Bonds

About benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole

benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole (PubChem CID 161466891) has the molecular formula C44H48N20O2 and a molecular weight of 889.01 g/mol. Its IUPAC name is benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Namebenzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole
PubChem CID161466891
Molecular FormulaC44H48N20O2
Molecular Weight889.01 g/mol
Exact Mass888.43
IUPAC Namebenzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1nc[nH]n1.c1ncncn1.c1nnco1
InChIInChI=1S/C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C3H3N3.2C3H4N2.C2H3N3.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*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;1-3-2-5-4-1;1-3-4-2-5-1/h1-6H;1-5H;3*1-4H;1-5H;1-4H;1-3H;2*1-3H,(H,4,5);1-2H,(H,3,4,5);1-2H
InChIKeyWCOBWAUUMAPTJN-UHFFFAOYSA-N
XLogP7.06
TPSA295.68 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.01
LogP ≤ 57.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole with MolForge

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Related Compounds

benzene;furan;1H-imidazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;thiophene;1,3,5-triazine
CID 157132512
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furan;bis(1H-imidazole);methane;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;3H-pyrrole;thiophene;1,3,5-triazine
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Frequently Asked Questions

What is the IUPAC name of benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole?
The IUPAC name of benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole (CID 161466891) is benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole.
What is the SMILES notation for benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole?
The canonical SMILES for benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole is c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1ccoc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1nc[nH]n1.c1ncncn1.c1nnco1.
What is the InChIKey of benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole?
The InChIKey is WCOBWAUUMAPTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.3C4H4N2.C4H5N.C4H4O.C3H3N3.2C3H4N2.C2H3N3.C2H2N2O/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*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;1-3-2-5-4-1;1-3-4-2-5-1/h1-6H;1-5H;3*1-4H;1-5H;1-4H;1-3H;2*1-3H,(H,4,5);1-2H,(H,3,4,5);1-2H.
What are the key properties of benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole?
benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole has a molecular weight of 889.01 g/mol, XLogP of 7.06, 0 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;furan;1H-imidazole;1,3,4-oxadiazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3,5-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 161466891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).