1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea

C30H28ClF3N6O4S — CID 155371795

About 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea

1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea (PubChem CID 155371795) has the molecular formula C30H28ClF3N6O4S and a molecular weight of 661.11 g/mol. Its IUPAC name is 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea
• PubChem CID: 155371795
• Molecular Formula: C30H28ClF3N6O4S
• Molecular Weight: 661.11 g/mol
• Exact Mass: 660.15
• IUPAC Name: 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1NC(=O)Nc1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1
• InChI: InChI=1S/C30H28ClF3N6O4S/c1-3-4-19-6-5-18(2)13-24(19)40-27(41)16-45-29(40)37-28(42)36-20-7-12-25(23(31)14-20)43-15-26-35-17-39(38-26)21-8-10-22(11-9-21)44-30(32,33)34/h5-14,17,29H,3-4,15-16H2,1-2H3,(H2,36,37,42)
• InChIKey: VSOHXUTZYMYQQH-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.11
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea?

The IUPAC name of 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea (CID 155371795) is 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea.

What is the SMILES notation for 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea?

The canonical SMILES for 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea is CCCc1ccc(C)cc1N1C(=O)CSC1NC(=O)Nc1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c(Cl)c1.

What is the InChIKey of 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea?

The InChIKey is VSOHXUTZYMYQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O4S/c1-3-4-19-6-5-18(2)13-24(19)40-27(41)16-45-29(40)37-28(42)36-20-7-12-25(23(31)14-20)43-15-26-35-17-39(38-26)21-8-10-22(11-9-21)44-30(32,33)34/h5-14,17,29H,3-4,15-16H2,1-2H3,(H2,36,37,42).

What are the key properties of 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea?

1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea has a molecular weight of 661.11 g/mol, XLogP of 6.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]-3-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]urea is sourced from PubChem (CID 155371795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).