(1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H31F3N6O2S — CID 129289803

About (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

(1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 129289803) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 129289803
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: CCCc1ccc(C)cc1-n1ccs/c1=N\C(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H31F3N6O2S/c1-3-5-24-10-7-22(2)20-28(24)40-18-19-44-31(40)38-30(42)36-17-4-6-23-8-11-25(12-9-23)29-37-21-41(39-29)26-13-15-27(16-14-26)43-32(33,34)35/h7-16,18-21H,3-6,17H2,1-2H3,(H,36,42)/b38-31-
• InChIKey: DEPCVNFOLAOITO-NXKIGICWSA-N
• XLogP: 7.19
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 129289803) is (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is CCCc1ccc(C)cc1-n1ccs/c1=N\C(=O)NCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is DEPCVNFOLAOITO-NXKIGICWSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-3-5-24-10-7-22(2)20-28(24)40-18-19-44-31(40)38-30(42)36-17-4-6-23-8-11-25(12-9-23)29-37-21-41(39-29)26-13-15-27(16-14-26)43-32(33,34)35/h7-16,18-21H,3-6,17H2,1-2H3,(H,36,42)/b38-31-.

What are the key properties of (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

(1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea has a molecular weight of 620.70 g/mol, XLogP of 7.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z)-1-[3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 129289803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).