1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

C29H24F3N7O2S — CID 123818337

About 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 123818337) has the molecular formula C29H24F3N7O2S and a molecular weight of 591.62 g/mol. Its IUPAC name is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 123818337
• Molecular Formula: C29H24F3N7O2S
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.17
• IUPAC Name: 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cccc(C)c1N1CCSC1=NC(=O)NC(C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H24F3N7O2S/c1-18-4-3-5-19(2)25(18)38-14-15-42-28(38)36-27(40)35-24(16-33)20-6-8-21(9-7-20)26-34-17-39(37-26)22-10-12-23(13-11-22)41-29(30,31)32/h3-13,17,24H,14-15H2,1-2H3,(H,35,40)
• InChIKey: RRFCDWHBQZMQSX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 108.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 123818337) is 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cccc(C)c1N1CCSC1=NC(=O)NC(C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is RRFCDWHBQZMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2S/c1-18-4-3-5-19(2)25(18)38-14-15-42-28(38)36-27(40)35-24(16-33)20-6-8-21(9-7-20)26-34-17-39(37-26)22-10-12-23(13-11-22)41-29(30,31)32/h3-13,17,24H,14-15H2,1-2H3,(H,35,40).

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

1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 591.62 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyano-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 123818337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).