3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

C23H24F3N3O3S — CID 42966777

IUPAC3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(SCC3CCCCO3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H24F3N3O3S/c1-30-18-8-10-19(11-9-18)32-14-21-27-28-22(33-15-20-7-2-3-12-31-20)29(21)17-6-4-5-16(13-17)23(24,25)26/h4-6,8-11,13,20H,2-3,7,12,14-15H2,1H3
InChIKeyWOTBKMWKSSUVJY-UHFFFAOYSA-N
MW479.52 g/mol
LogP5.53
Rot. Bonds8

About 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole

3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 42966777) has the molecular formula C23H24F3N3O3S and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID42966777
Molecular FormulaC23H24F3N3O3S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(SCC3CCCCO3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H24F3N3O3S/c1-30-18-8-10-19(11-9-18)32-14-21-27-28-22(33-15-20-7-2-3-12-31-20)29(21)17-6-4-5-16(13-17)23(24,25)26/h4-6,8-11,13,20H,2-3,7,12,14-15H2,1H3
InChIKeyWOTBKMWKSSUVJY-UHFFFAOYSA-N
XLogP5.53
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-methoxyphenoxy)methyl]-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 40657497
3-(2-chlorophenyl)-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 5137897
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24573200
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16504342
5-(methoxymethyl)-N-[[5-[[(2S)-oxolan-2-yl]methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 42437010
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 24619603
2-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methyl-1H-indol-3-yl)ethanone
CID 2418783
(2S)-N-[[4-(3-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]oxolane-2-carboxamide
CID 42166133
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 4791135
1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-[4-(3-methoxyphenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]piperidine
CID 45241142

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 42966777) is 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is COc1ccc(OCc2nnc(SCC3CCCCO3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is WOTBKMWKSSUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3S/c1-30-18-8-10-19(11-9-18)32-14-21-27-28-22(33-15-20-7-2-3-12-31-20)29(21)17-6-4-5-16(13-17)23(24,25)26/h4-6,8-11,13,20H,2-3,7,12,14-15H2,1H3.
What are the key properties of 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 479.52 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenoxy)methyl]-5-(oxan-2-ylmethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 42966777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).