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

C31H29F3N6O2S — CID 123138227

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

1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (PubChem CID 123138227) has the molecular formula C31H29F3N6O2S and a molecular weight of 606.67 g/mol. Its IUPAC name is 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• PubChem CID: 123138227
• Molecular Formula: C31H29F3N6O2S
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.20
• IUPAC Name: 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCSC2=NC(=O)NC2(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CC2)c(C)c1
• InChI: InChI=1S/C31H29F3N6O2S/c1-19-16-20(2)26(21(3)17-19)39-14-15-43-29(39)36-28(41)37-30(12-13-30)23-6-4-22(5-7-23)27-35-18-40(38-27)24-8-10-25(11-9-24)42-31(32,33)34/h4-11,16-18H,12-15H2,1-3H3,(H,37,41)
• InChIKey: SYYOVUOMWGEBJV-UHFFFAOYSA-N
• XLogP: 7.07
• 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	606.67
LogP ≤ 5	7.07
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-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea?

The IUPAC name of 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea (CID 123138227) is 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea.

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

The canonical SMILES for 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is Cc1cc(C)c(N2CCSC2=NC(=O)NC2(c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)CC2)c(C)c1.

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

The InChIKey is SYYOVUOMWGEBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2S/c1-19-16-20(2)26(21(3)17-19)39-14-15-43-29(39)36-28(41)37-30(12-13-30)23-6-4-22(5-7-23)27-35-18-40(38-27)24-8-10-25(11-9-24)42-31(32,33)34/h4-11,16-18H,12-15H2,1-3H3,(H,37,41).

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

1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea has a molecular weight of 606.67 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazolidin-2-ylidene]urea is sourced from PubChem (CID 123138227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).