benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole

C36H39N9O2S2 — CID 157408024

About benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole

benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole (PubChem CID 157408024) has the molecular formula C36H39N9O2S2 and a molecular weight of 693.90 g/mol. Its IUPAC name is benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole.

Molecular Properties

• Compound Name: benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole
• PubChem CID: 157408024
• Molecular Formula: C36H39N9O2S2
• Molecular Weight: 693.90 g/mol
• Exact Mass: 693.27
• IUPAC Name: benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole
• SMILES: [O-][n+]1ccccc1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1.c1nc[nH]n1
• InChI: InChI=1S/C6H6.C5H5NO.C5H5N.C4H5N.C4H4O.C4H4S.C3H4N2.C3H3NS.C2H3N3/c1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;1-5H;1-5H;1-5H;2*1-4H;1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)
• InChIKey: BNYIUFPMZXLGKR-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 151.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole?

The IUPAC name of benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole (CID 157408024) is benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole.

What is the SMILES notation for benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole?

The canonical SMILES for benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole is [O-][n+]1ccccc1.c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1.c1nc[nH]n1.

What is the InChIKey of benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole?

The InChIKey is BNYIUFPMZXLGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5NO.C5H5N.C4H5N.C4H4O.C4H4S.C3H4N2.C3H3NS.C2H3N3/c1-2-4-6-5-3-1;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2-4-5-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1/h1-6H;1-5H;1-5H;1-5H;2*1-4H;1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5).

What are the key properties of benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole?

benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole has a molecular weight of 693.90 g/mol, XLogP of 8.49, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;furan;1H-imidazole;1-oxidopyridin-1-ium;pyridine;1H-pyrrole;1,3-thiazole;thiophene;1H-1,2,4-triazole is sourced from PubChem (CID 157408024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).