1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole

C46H90N16O — CID 158696850

About 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole

1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole (PubChem CID 158696850) has the molecular formula C46H90N16O and a molecular weight of 883.34 g/mol. Its IUPAC name is 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole.

Molecular Properties

• Compound Name: 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole
• PubChem CID: 158696850
• Molecular Formula: C46H90N16O
• Molecular Weight: 883.34 g/mol
• Exact Mass: 882.75
• IUPAC Name: 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nn[nH]n1.c1c[nH]cn1.c1ccncc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1.c1nc[nH]n1
• InChI: InChI=1S/C5H5N.C4H8N4.6C4H10.2C3H4N2.C3H3NO.2C2H3N3/c1-2-4-6-5-3-1;1-3(2)4-5-7-8-6-4;6*1-4(2)3;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/h1-5H;3H,1-2H3,(H,5,6,7,8);6*4H,1-3H3;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5)
• InChIKey: IHAZHWMBTHWQIG-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 233.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.34
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole?

The IUPAC name of 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole (CID 158696850) is 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole.

What is the SMILES notation for 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole?

The canonical SMILES for 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1nn[nH]n1.c1c[nH]cn1.c1ccncc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1.c1nc[nH]n1.

What is the InChIKey of 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole?

The InChIKey is IHAZHWMBTHWQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H8N4.6C4H10.2C3H4N2.C3H3NO.2C2H3N3/c1-2-4-6-5-3-1;1-3(2)4-5-7-8-6-4;6*1-4(2)3;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/h1-5H;3H,1-2H3,(H,5,6,7,8);6*4H,1-3H3;2*1-3H,(H,4,5);1-3H;2*1-2H,(H,3,4,5).

What are the key properties of 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole?

1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole has a molecular weight of 883.34 g/mol, XLogP of 12.48, 1 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole is sourced from PubChem (CID 158696850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).