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

C45H86N16O — CID 158611019

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

1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole (PubChem CID 158611019) has the molecular formula C45H86N16O and a molecular weight of 867.29 g/mol. Its IUPAC name is 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole.

Molecular Properties

• Compound Name: 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole
• PubChem CID: 158611019
• Molecular Formula: C45H86N16O
• Molecular Weight: 867.29 g/mol
• Exact Mass: 866.72
• IUPAC Name: 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ncn[nH]1.CC(C)c1nn[nH]n1.c1c[nH]cn1.c1ccncc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1
• InChI: InChI=1S/C5H9N3.C5H5N.C4H8N4.5C4H10.2C3H4N2.C3H3NO.C2H3N3/c1-4(2)5-6-3-7-8-5;1-2-4-6-5-3-1;1-3(2)4-5-7-8-6-4;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h3-4H,1-2H3,(H,6,7,8);1-5H;3H,1-2H3,(H,5,6,7,8);5*4H,1-3H3;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5)
• InChIKey: HWVMITKQIUDYIK-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 233.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.29
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole (CID 158611019) is 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole.

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

The canonical SMILES for 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)c1ncn[nH]1.CC(C)c1nn[nH]n1.c1c[nH]cn1.c1ccncc1.c1cn[nH]c1.c1cn[nH]n1.c1cocn1.

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

The InChIKey is HWVMITKQIUDYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3.C5H5N.C4H8N4.5C4H10.2C3H4N2.C3H3NO.C2H3N3/c1-4(2)5-6-3-7-8-5;1-2-4-6-5-3-1;1-3(2)4-5-7-8-6-4;5*1-4(2)3;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h3-4H,1-2H3,(H,6,7,8);1-5H;3H,1-2H3,(H,5,6,7,8);5*4H,1-3H3;2*1-3H,(H,4,5);1-3H;1-2H,(H,3,4,5).

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

1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole has a molecular weight of 867.29 g/mol, XLogP of 11.94, 2 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole is sourced from PubChem (CID 158611019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).