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

C34H35F3N6O2S — CID 123665487

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

1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea (PubChem CID 123665487) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
• PubChem CID: 123665487
• Molecular Formula: C34H35F3N6O2S
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.25
• IUPAC Name: 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea
• SMILES: CCCc1ccc(C)cc1-n1c(C)csc1=NC(=O)NC(C)C(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C34H35F3N6O2S/c1-6-7-26-9-8-21(2)18-30(26)43-22(3)19-46-33(43)40-32(44)39-24(5)23(4)25-10-12-27(13-11-25)31-38-20-42(41-31)28-14-16-29(17-15-28)45-34(35,36)37/h8-20,23-24H,6-7H2,1-5H3,(H,39,44)
• InChIKey: ZALUQIHEPBVPCT-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	8.06
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-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea?

The IUPAC name of 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea (CID 123665487) is 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea.

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

The canonical SMILES for 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea is CCCc1ccc(C)cc1-n1c(C)csc1=NC(=O)NC(C)C(C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is ZALUQIHEPBVPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-6-7-26-9-8-21(2)18-30(26)43-22(3)19-46-33(43)40-32(44)39-24(5)23(4)25-10-12-27(13-11-25)31-38-20-42(41-31)28-14-16-29(17-15-28)45-34(35,36)37/h8-20,23-24H,6-7H2,1-5H3,(H,39,44).

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

1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea has a molecular weight of 648.76 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazol-2-ylidene]-3-[3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-2-yl]urea is sourced from PubChem (CID 123665487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).