benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole

C36H47N9O — CID 158167075

About benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole

benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole (PubChem CID 158167075) has the molecular formula C36H47N9O and a molecular weight of 621.83 g/mol. Its IUPAC name is benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole
• PubChem CID: 158167075
• Molecular Formula: C36H47N9O
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.39
• IUPAC Name: benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole
• SMILES: C.CC1=NCC=N1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncco1.Cc1ncn[nH]1.c1ccccc1
• InChI: InChI=1S/3C6H7N.C6H6.C4H6N2.C4H5NO.C3H5N3.CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;2*1-4-5-2-3-6-4;1-3-4-2-5-6-3;/h3*2-5H,1H3;1-6H;2H,3H2,1H3;2-3H,1H3;2H,1H3,(H,4,5,6);1H4
• InChIKey: FWYYZOURJDMCJO-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 130.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole?

The IUPAC name of benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole (CID 158167075) is benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole.

What is the SMILES notation for benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole?

The canonical SMILES for benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole is C.CC1=NCC=N1.Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ncco1.Cc1ncn[nH]1.c1ccccc1.

What is the InChIKey of benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole?

The InChIKey is FWYYZOURJDMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.C6H6.C4H6N2.C4H5NO.C3H5N3.CH4/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-2-4-6-5-3-1;2*1-4-5-2-3-6-4;1-3-4-2-5-6-3;/h3*2-5H,1H3;1-6H;2H,3H2,1H3;2-3H,1H3;2H,1H3,(H,4,5,6);1H4.

What are the key properties of benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole?

benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole has a molecular weight of 621.83 g/mol, XLogP of 8.08, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 158167075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).