3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea

C16H18FN7O2 — CID 30877177

About 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea

3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea (PubChem CID 30877177) has the molecular formula C16H18FN7O2 and a molecular weight of 359.37 g/mol. Its IUPAC name is 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
• PubChem CID: 30877177
• Molecular Formula: C16H18FN7O2
• Molecular Weight: 359.37 g/mol
• Exact Mass: 359.15
• IUPAC Name: 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea
• SMILES: CC(C)c1nc(CN(C)C(=O)Nc2n[nH]c(-c3ccccc3F)n2)no1
• InChI: InChI=1S/C16H18FN7O2/c1-9(2)14-18-12(23-26-14)8-24(3)16(25)20-15-19-13(21-22-15)10-6-4-5-7-11(10)17/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,25)
• InChIKey: CITUJHFJRLTCGW-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 112.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.37
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?

The IUPAC name of 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea (CID 30877177) is 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea.

What is the SMILES notation for 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?

The canonical SMILES for 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea is CC(C)c1nc(CN(C)C(=O)Nc2n[nH]c(-c3ccccc3F)n2)no1.

What is the InChIKey of 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?

The InChIKey is CITUJHFJRLTCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O2/c1-9(2)14-18-12(23-26-14)8-24(3)16(25)20-15-19-13(21-22-15)10-6-4-5-7-11(10)17/h4-7,9H,8H2,1-3H3,(H2,19,20,21,22,25).

What are the key properties of 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea?

3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea has a molecular weight of 359.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]-1-methyl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]urea is sourced from PubChem (CID 30877177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).