1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea

C24H20F3N5O2 — CID 118675039

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

1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (PubChem CID 118675039) has the molecular formula C24H20F3N5O2 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• PubChem CID: 118675039
• Molecular Formula: C24H20F3N5O2
• Molecular Weight: 467.45 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
• SMILES: Cc1cccc(NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C24H20F3N5O2/c1-16-3-2-4-19(13-16)30-23(33)28-14-17-5-7-18(8-6-17)22-29-15-32(31-22)20-9-11-21(12-10-20)34-24(25,26)27/h2-13,15H,14H2,1H3,(H2,28,30,33)
• InChIKey: GTHMXMWJNMFKBC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.45
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea (CID 118675039) is 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea.

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

The canonical SMILES for 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is Cc1cccc(NC(=O)NCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

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

The InChIKey is GTHMXMWJNMFKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2/c1-16-3-2-4-19(13-16)30-23(33)28-14-17-5-7-18(8-6-17)22-29-15-32(31-22)20-9-11-21(12-10-20)34-24(25,26)27/h2-13,15H,14H2,1H3,(H2,28,30,33).

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

1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea has a molecular weight of 467.45 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 118675039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).