3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole

C25H24FN3O3S — CID 4884206

IUPAC3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole
SMILESCOc1cc(C)c(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H24FN3O3S/c1-17-13-22(30-2)23(31-3)14-18(17)16-33-25-28-27-24(29(25)19-9-5-4-6-10-19)15-32-21-12-8-7-11-20(21)26/h4-14H,15-16H2,1-3H3
InChIKeyAPGBGFXCQOCBBR-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.60
Rot. Bonds9

About 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole

3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole (PubChem CID 4884206) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole
PubChem CID4884206
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole
SMILESCOc1cc(C)c(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1OC
InChIInChI=1S/C25H24FN3O3S/c1-17-13-22(30-2)23(31-3)14-18(17)16-33-25-28-27-24(29(25)19-9-5-4-6-10-19)15-32-21-12-8-7-11-20(21)26/h4-14H,15-16H2,1-3H3
InChIKeyAPGBGFXCQOCBBR-UHFFFAOYSA-N
XLogP5.60
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole with MolForge

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Related Compounds

methyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2103289
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 3945539
4-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 31177480
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802009
1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 4853438
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2090230
tert-butyl 2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40585740
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2083181
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
1-(4-fluorophenyl)-2-[[5-[(2-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301447
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18287203
3-[(2,4-difluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-phenyl-1,2,4-triazole
CID 42798614

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole (CID 4884206) is 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole is COc1cc(C)c(CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1OC.
What is the InChIKey of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole?
The InChIKey is APGBGFXCQOCBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-17-13-22(30-2)23(31-3)14-18(17)16-33-25-28-27-24(29(25)19-9-5-4-6-10-19)15-32-21-12-8-7-11-20(21)26/h4-14H,15-16H2,1-3H3.
What are the key properties of 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole?
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole has a molecular weight of 465.55 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 4884206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).