1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C23H27F4N5O — CID 145136850

About 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 145136850) has the molecular formula C23H27F4N5O and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 145136850
• Molecular Formula: C23H27F4N5O
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.22
• IUPAC Name: 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CCCC(C)C(F)C1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)N(C)N1
• InChI: InChI=1S/C23H27F4N5O/c1-4-7-15(2)21(24)20-14-32(31(3)30-20)17-12-10-16(11-13-17)28-22(33)29-19-9-6-5-8-18(19)23(25,26)27/h5-6,8-15,21,30H,4,7H2,1-3H3,(H2,28,29,33)
• InChIKey: AEOIWWQYDFWSFU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 59.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 145136850) is 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is CCCC(C)C(F)C1=CN(c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)N(C)N1.

What is the InChIKey of 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

The InChIKey is AEOIWWQYDFWSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O/c1-4-7-15(2)21(24)20-14-32(31(3)30-20)17-12-10-16(11-13-17)28-22(33)29-19-9-6-5-8-18(19)23(25,26)27/h5-6,8-15,21,30H,4,7H2,1-3H3,(H2,28,29,33).

What are the key properties of 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?

1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 465.50 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(1-fluoro-2-methylpentyl)-2-methyl-1H-triazol-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 145136850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).