1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

C31H31F3N6O2S — CID 154046455

About 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea

1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 154046455) has the molecular formula C31H31F3N6O2S and a molecular weight of 608.69 g/mol. Its IUPAC name is 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 154046455
• Molecular Formula: C31H31F3N6O2S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCSC2=NC(=O)NC(C)(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C31H31F3N6O2S/c1-19-16-20(2)26(21(3)17-19)39-14-15-43-29(39)36-28(41)37-30(4,5)23-8-6-22(7-9-23)27-35-18-40(38-27)24-10-12-25(13-11-24)42-31(32,33)34/h6-13,16-18H,14-15H2,1-5H3,(H,37,41)
• InChIKey: YHHCLCXIAYLONR-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 154046455) is 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(C)c(N2CCSC2=NC(=O)NC(C)(C)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

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

The InChIKey is YHHCLCXIAYLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2S/c1-19-16-20(2)26(21(3)17-19)39-14-15-43-29(39)36-28(41)37-30(4,5)23-8-6-22(7-9-23)27-35-18-40(38-27)24-10-12-25(13-11-24)42-31(32,33)34/h6-13,16-18H,14-15H2,1-5H3,(H,37,41).

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

1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 608.69 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 154046455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).