3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole

C22H33N9O3S — CID 162045687

About 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole

3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole (PubChem CID 162045687) has the molecular formula C22H33N9O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole.

Molecular Properties

• Compound Name: 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole
• PubChem CID: 162045687
• Molecular Formula: C22H33N9O3S
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.24
• IUPAC Name: 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole
• SMILES: Cc1cc(C)on1.Cc1cnc(C)o1.Cc1n[nH]c(C)n1.Cc1nnc(C)s1.Cc1noc(C)n1
• InChI: InChI=1S/2C5H7NO.C4H7N3.C4H6N2O.C4H6N2S/c1-4-3-6-5(2)7-4;1-4-3-5(2)7-6-4;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3/h2*3H,1-2H3;1-2H3,(H,5,6,7);2*1-2H3
• InChIKey: YXVVYDBQYBNKJG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 158.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole?

The IUPAC name of 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole (CID 162045687) is 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole.

What is the SMILES notation for 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole?

The canonical SMILES for 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole is Cc1cc(C)on1.Cc1cnc(C)o1.Cc1n[nH]c(C)n1.Cc1nnc(C)s1.Cc1noc(C)n1.

What is the InChIKey of 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole?

The InChIKey is YXVVYDBQYBNKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H7NO.C4H7N3.C4H6N2O.C4H6N2S/c1-4-3-6-5(2)7-4;1-4-3-5(2)7-6-4;2*1-3-5-4(2)7-6-3;1-3-5-6-4(2)7-3/h2*3H,1-2H3;1-2H3,(H,5,6,7);2*1-2H3.

What are the key properties of 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole?

3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole has a molecular weight of 503.63 g/mol, XLogP of 4.85, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-1,2,4-oxadiazole;2,5-dimethyl-1,3-oxazole;3,5-dimethyl-1,2-oxazole;2,5-dimethyl-1,3,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole is sourced from PubChem (CID 162045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).