3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

C20H22FN5O — CID 47021673

About 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea

3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (PubChem CID 47021673) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
• PubChem CID: 47021673
• Molecular Formula: C20H22FN5O
• Molecular Weight: 367.43 g/mol
• Exact Mass: 367.18
• IUPAC Name: 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
• SMILES: CC(NC(=O)N(C)C(C)c1ccc(-n2cncn2)cc1)c1ccccc1F
• InChI: InChI=1S/C20H22FN5O/c1-14(18-6-4-5-7-19(18)21)24-20(27)25(3)15(2)16-8-10-17(11-9-16)26-13-22-12-23-26/h4-15H,1-3H3,(H,24,27)
• InChIKey: MJMPYSYIMRNTNY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.43
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

The IUPAC name of 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea (CID 47021673) is 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea.

What is the SMILES notation for 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

The canonical SMILES for 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is CC(NC(=O)N(C)C(C)c1ccc(-n2cncn2)cc1)c1ccccc1F.

What is the InChIKey of 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

The InChIKey is MJMPYSYIMRNTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-14(18-6-4-5-7-19(18)21)24-20(27)25(3)15(2)16-8-10-17(11-9-16)26-13-22-12-23-26/h4-15H,1-3H3,(H,24,27).

What are the key properties of 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea?

3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea has a molecular weight of 367.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-fluorophenyl)ethyl]-1-methyl-1-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea is sourced from PubChem (CID 47021673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).