1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

C23H18F3N5O2S — CID 118675195

About 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (PubChem CID 118675195) has the molecular formula C23H18F3N5O2S and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
• PubChem CID: 118675195
• Molecular Formula: C23H18F3N5O2S
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.11
• IUPAC Name: 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
• SMILES: COc1ccc(NC(=S)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1
• InChI: InChI=1S/C23H18F3N5O2S/c1-32-19-10-6-17(7-11-19)29-22(34)28-16-4-2-15(3-5-16)21-27-14-31(30-21)18-8-12-20(13-9-18)33-23(24,25)26/h2-14H,1H3,(H2,28,29,34)
• InChIKey: LLZXBERHWUYMJY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 73.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (CID 118675195) is 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

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

The canonical SMILES for 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is COc1ccc(NC(=S)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1.

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

The InChIKey is LLZXBERHWUYMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2S/c1-32-19-10-6-17(7-11-19)29-22(34)28-16-4-2-15(3-5-16)21-27-14-31(30-21)18-8-12-20(13-9-18)33-23(24,25)26/h2-14H,1H3,(H2,28,29,34).

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

1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea has a molecular weight of 485.49 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is sourced from PubChem (CID 118675195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).