benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole

C40H45N17OS — CID 167676776

About benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole

benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole (PubChem CID 167676776) has the molecular formula C40H45N17OS and a molecular weight of 811.99 g/mol. Its IUPAC name is benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

• Compound Name: benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole
• PubChem CID: 167676776
• Molecular Formula: C40H45N17OS
• Molecular Weight: 811.99 g/mol
• Exact Mass: 811.37
• IUPAC Name: benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole
• SMILES: c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cocn1.c1nc[nH]n1
• InChI: InChI=1S/C6H6.C5H5N.2C4H4N2.C4H5N.C4H4S.2C3H4N2.C3H3NO.2C2H3N3/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-6H;1-5H;2*1-4H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5)
• InChIKey: UXXCOQHHPQVQLL-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 246.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.99
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole?

The IUPAC name of benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole (CID 167676776) is benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole.

What is the SMILES notation for benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole?

The canonical SMILES for benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole is c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccsc1.c1cn[nH]c1.c1cn[nH]n1.c1cnccn1.c1cncnc1.c1cocn1.c1nc[nH]n1.

What is the InChIKey of benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole?

The InChIKey is UXXCOQHHPQVQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.2C4H4N2.C4H5N.C4H4S.2C3H4N2.C3H3NO.2C2H3N3/c2*1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1/h1-6H;1-5H;2*1-4H;1-5H;1-4H;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5).

What are the key properties of benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole?

benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole has a molecular weight of 811.99 g/mol, XLogP of 7.59, 0 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;thiophene;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 167676776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).