1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C29H25F3N6O3S — CID 121414743

About 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 121414743) has the molecular formula C29H25F3N6O3S and a molecular weight of 594.62 g/mol. Its IUPAC name is 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 121414743
• Molecular Formula: C29H25F3N6O3S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.17
• IUPAC Name: 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: COc1ccc(-c2ncsc2NC(=O)NCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C29H25F3N6O3S/c1-18-15-23(40-2)11-12-24(18)25-27(42-17-35-25)36-28(39)33-14-13-19-3-5-20(6-4-19)26-34-16-38(37-26)21-7-9-22(10-8-21)41-29(30,31)32/h3-12,15-17H,13-14H2,1-2H3,(H2,33,36,39)
• InChIKey: RVDBGTALODBKOS-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 121414743) is 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

What is the SMILES notation for 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The canonical SMILES for 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is COc1ccc(-c2ncsc2NC(=O)NCCc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The InChIKey is RVDBGTALODBKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3S/c1-18-15-23(40-2)11-12-24(18)25-27(42-17-35-25)36-28(39)33-14-13-19-3-5-20(6-4-19)26-34-16-38(37-26)21-7-9-22(10-8-21)41-29(30,31)32/h3-12,15-17H,13-14H2,1-2H3,(H2,33,36,39).

What are the key properties of 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 594.62 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-methoxy-2-methylphenyl)-1,3-thiazol-5-yl]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 121414743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).