O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate

C22H15F3N4O2S — CID 118675185

About O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate

O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate (PubChem CID 118675185) has the molecular formula C22H15F3N4O2S and a molecular weight of 456.45 g/mol. Its IUPAC name is O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate.

Molecular Properties

• Compound Name: O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate
• PubChem CID: 118675185
• Molecular Formula: C22H15F3N4O2S
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.09
• IUPAC Name: O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate
• SMILES: FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(NC(=S)Oc4ccccc4)cc3)n2)cc1
• InChI: InChI=1S/C22H15F3N4O2S/c23-22(24,25)31-19-12-10-17(11-13-19)29-14-26-20(28-29)15-6-8-16(9-7-15)27-21(32)30-18-4-2-1-3-5-18/h1-14H,(H,27,32)
• InChIKey: CQKPLOQCUYBSDU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 61.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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 O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate?

The IUPAC name of O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate (CID 118675185) is O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate.

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

The canonical SMILES for O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate is FC(F)(F)Oc1ccc(-n2cnc(-c3ccc(NC(=S)Oc4ccccc4)cc3)n2)cc1.

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

The InChIKey is CQKPLOQCUYBSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O2S/c23-22(24,25)31-19-12-10-17(11-13-19)29-14-26-20(28-29)15-6-8-16(9-7-15)27-21(32)30-18-4-2-1-3-5-18/h1-14H,(H,27,32).

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

O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate has a molecular weight of 456.45 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate is sourced from PubChem (CID 118675185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).