1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

C32H31F3N6O2S — CID 123244516

About 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea

1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (PubChem CID 123244516) has the molecular formula C32H31F3N6O2S and a molecular weight of 620.70 g/mol. Its IUPAC name is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• PubChem CID: 123244516
• Molecular Formula: C32H31F3N6O2S
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.22
• IUPAC Name: 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea
• SMILES: Cc1cc(C)c(-n2c(C)csc2=NC(=O)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C32H31F3N6O2S/c1-19-14-20(2)28(21(3)15-19)41-23(5)17-44-31(41)38-30(42)36-16-22(4)24-6-8-25(9-7-24)29-37-18-40(39-29)26-10-12-27(13-11-26)43-32(33,34)35/h6-15,17-18,22H,16H2,1-5H3,(H,36,42)
• InChIKey: MCOIHIPQBVIZCK-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.70
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The IUPAC name of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea (CID 123244516) is 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea.

What is the SMILES notation for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The canonical SMILES for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is Cc1cc(C)c(-n2c(C)csc2=NC(=O)NCC(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

The InChIKey is MCOIHIPQBVIZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O2S/c1-19-14-20(2)28(21(3)15-19)41-23(5)17-44-31(41)38-30(42)36-16-22(4)24-6-8-25(9-7-24)29-37-18-40(39-29)26-10-12-27(13-11-26)43-32(33,34)35/h6-15,17-18,22H,16H2,1-5H3,(H,36,42).

What are the key properties of 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea?

1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[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 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]urea is sourced from PubChem (CID 123244516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).