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

C31H31F3N6O4S — CID 155371799

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

1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea (PubChem CID 155371799) has the molecular formula C31H31F3N6O4S and a molecular weight of 640.69 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea
• PubChem CID: 155371799
• Molecular Formula: C31H31F3N6O4S
• Molecular Weight: 640.69 g/mol
• Exact Mass: 640.21
• IUPAC Name: 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea
• SMILES: CCCc1ccc(C)cc1N1C(=O)CSC1NC(=O)Nc1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C
• InChI: InChI=1S/C31H31F3N6O4S/c1-4-5-21-7-6-19(2)14-26(21)40-28(41)17-45-30(40)37-29(42)36-25-13-12-24(15-20(25)3)43-16-27-35-18-39(38-27)22-8-10-23(11-9-22)44-31(32,33)34/h6-15,18,30H,4-5,16-17H2,1-3H3,(H2,36,37,42)
• InChIKey: LZXZRIWSOIMWEP-UHFFFAOYSA-N
• XLogP: 6.50
• 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	640.69
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea (CID 155371799) is 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea.

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

The canonical SMILES for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea is CCCc1ccc(C)cc1N1C(=O)CSC1NC(=O)Nc1ccc(OCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1C.

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

The InChIKey is LZXZRIWSOIMWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O4S/c1-4-5-21-7-6-19(2)14-26(21)40-28(41)17-45-30(40)37-29(42)36-25-13-12-24(15-20(25)3)43-16-27-35-18-39(38-27)22-8-10-23(11-9-22)44-31(32,33)34/h6-15,18,30H,4-5,16-17H2,1-3H3,(H2,36,37,42).

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

1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea has a molecular weight of 640.69 g/mol, XLogP of 6.50, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propylphenyl)-4-oxo-1,3-thiazolidin-2-yl]-3-[2-methyl-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]phenyl]urea is sourced from PubChem (CID 155371799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).