2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol

C45H40F6N8O5S2 — CID 158683642

About 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol

2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol (PubChem CID 158683642) has the molecular formula C45H40F6N8O5S2 and a molecular weight of 950.99 g/mol. Its IUPAC name is 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

• Compound Name: 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol
• PubChem CID: 158683642
• Molecular Formula: C45H40F6N8O5S2
• Molecular Weight: 950.99 g/mol
• Exact Mass: 950.25
• IUPAC Name: 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol
• SMILES: CCCOc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)cs3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO)c1
• InChI: InChI=1S/C23H21F3N4O2S.C22H19F3N4O3S/c1-3-11-31-19-6-4-5-16(12-19)13-30-15(2)27-21(29-30)22-28-20(14-33-22)17-7-9-18(10-8-17)32-23(24,25)26;1-14-26-20(28-29(14)12-15-3-2-4-18(11-15)31-10-9-30)21-27-19(13-33-21)16-5-7-17(8-6-16)32-22(23,24)25/h4-10,12,14H,3,11,13H2,1-2H3;2-8,11,13,30H,9-10,12H2,1H3
• InChIKey: IFLLMLPWCORXNV-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 144.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.99
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?

The IUPAC name of 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol (CID 158683642) is 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol.

What is the SMILES notation for 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?

The canonical SMILES for 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol is CCCOc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)cs3)nc2C)c1.Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)nn1Cc1cccc(OCCO)c1.

What is the InChIKey of 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?

The InChIKey is IFLLMLPWCORXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S.C22H19F3N4O3S/c1-3-11-31-19-6-4-5-16(12-19)13-30-15(2)27-21(29-30)22-28-20(14-33-22)17-7-9-18(10-8-17)32-23(24,25)26;1-14-26-20(28-29(14)12-15-3-2-4-18(11-15)31-10-9-30)21-27-19(13-33-21)16-5-7-17(8-6-16)32-22(23,24)25/h4-10,12,14H,3,11,13H2,1-2H3;2-8,11,13,30H,9-10,12H2,1H3.

What are the key properties of 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol?

2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol has a molecular weight of 950.99 g/mol, XLogP of 10.81, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-methyl-1-[(3-propoxyphenyl)methyl]-1,2,4-triazol-3-yl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazole;2-[3-[[5-methyl-3-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1,2,4-triazol-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 158683642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).