1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

C23H19F3N6O2S — CID 118675107

About 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea

1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (PubChem CID 118675107) has the molecular formula C23H19F3N6O2S and a molecular weight of 500.51 g/mol. Its IUPAC name is 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

Molecular Properties

• Compound Name: 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
• PubChem CID: 118675107
• Molecular Formula: C23H19F3N6O2S
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.12
• IUPAC Name: 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
• SMILES: CCOc1ccc(NC(=S)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cn1
• InChI: InChI=1S/C23H19F3N6O2S/c1-2-33-20-12-7-17(13-27-20)30-22(35)29-16-5-3-15(4-6-16)21-28-14-32(31-21)18-8-10-19(11-9-18)34-23(24,25)26/h3-14H,2H2,1H3,(H2,29,30,35)
• InChIKey: JQLSZJRYZITYRX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 86.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

The IUPAC name of 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea (CID 118675107) is 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea.

What is the SMILES notation for 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

The canonical SMILES for 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is CCOc1ccc(NC(=S)Nc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cn1.

What is the InChIKey of 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

The InChIKey is JQLSZJRYZITYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2S/c1-2-33-20-12-7-17(13-27-20)30-22(35)29-16-5-3-15(4-6-16)21-28-14-32(31-21)18-8-10-19(11-9-18)34-23(24,25)26/h3-14H,2H2,1H3,(H2,29,30,35).

What are the key properties of 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea?

1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea has a molecular weight of 500.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-3-pyridinyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea is sourced from PubChem (CID 118675107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).