4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

C24H22FN3O2S — CID 16504334

IUPAC4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(SCc3cccc(C)c3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O2S/c1-17-6-5-7-18(14-17)16-31-24-27-26-23(28(24)22-9-4-3-8-21(22)25)15-30-20-12-10-19(29-2)11-13-20/h3-14H,15-16H2,1-2H3
InChIKeyAGXGXYSOMVQECV-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.59
Rot. Bonds8

About 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole

4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 16504334) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID16504334
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(SCc3cccc(C)c3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O2S/c1-17-6-5-7-18(14-17)16-31-24-27-26-23(28(24)22-9-4-3-8-21(22)25)15-30-20-12-10-19(29-2)11-13-20/h3-14H,15-16H2,1-2H3
InChIKeyAGXGXYSOMVQECV-UHFFFAOYSA-N
XLogP5.59
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42985110
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 7149688
2-ethyl-5-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37056625
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4799397
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504326
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
(2S)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2609563
4-ethyl-3-[(4-ethylphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 19632148
2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40812034
N-cyclopropyl-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2609567

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole (CID 16504334) is 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(OCc2nnc(SCc3cccc(C)c3)n2-c2ccccc2F)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is AGXGXYSOMVQECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-17-6-5-7-18(14-17)16-31-24-27-26-23(28(24)22-9-4-3-8-21(22)25)15-30-20-12-10-19(29-2)11-13-20/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole?
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 435.52 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 16504334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).