1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C34H35F3N6O2S — CID 123765355

About 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 123765355) has the molecular formula C34H35F3N6O2S and a molecular weight of 648.76 g/mol. Its IUPAC name is 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 123765355
• Molecular Formula: C34H35F3N6O2S
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.25
• IUPAC Name: 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: Cc1cccc(-n2c(C)csc2=NC(=O)NCCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C
• InChI: InChI=1S/C34H35F3N6O2S/c1-22(2)30-23(3)8-7-10-29(30)43-24(4)20-46-33(43)40-32(44)38-19-6-5-9-25-11-13-26(14-12-25)31-39-21-42(41-31)27-15-17-28(18-16-27)45-34(35,36)37/h7-8,10-18,20-22H,5-6,9,19H2,1-4H3,(H,38,44)
• InChIKey: WYFCOLQADQBWMQ-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 86.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• 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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 123765355) is 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

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

The canonical SMILES for 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is Cc1cccc(-n2c(C)csc2=NC(=O)NCCCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1C(C)C.

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

The InChIKey is WYFCOLQADQBWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O2S/c1-22(2)30-23(3)8-7-10-29(30)43-24(4)20-46-33(43)40-32(44)38-19-6-5-9-25-11-13-26(14-12-25)31-39-21-42(41-31)27-15-17-28(18-16-27)45-34(35,36)37/h7-8,10-18,20-22H,5-6,9,19H2,1-4H3,(H,38,44).

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

1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 648.76 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-(3-methyl-2-propan-2-ylphenyl)-1,3-thiazol-2-ylidene]-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 123765355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).