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

C24H22FN3O3S — CID 2404861

IUPAC4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(SCc3cccc(OC)c3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-29-18-10-12-19(13-11-18)31-15-23-26-27-24(28(23)22-9-4-3-8-21(22)25)32-16-17-6-5-7-20(14-17)30-2/h3-14H,15-16H2,1-2H3
InChIKeyQKTIYHMHJWVVAW-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.29
Rot. Bonds9

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

4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 2404861) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID2404861
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
SMILESCOc1ccc(OCc2nnc(SCc3cccc(OC)c3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H22FN3O3S/c1-29-18-10-12-19(13-11-18)31-15-23-26-27-24(28(23)22-9-4-3-8-21(22)25)32-16-17-6-5-7-20(14-17)30-2/h3-14H,15-16H2,1-2H3
InChIKeyQKTIYHMHJWVVAW-UHFFFAOYSA-N
XLogP5.29
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 16504334
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
3-[(4-chlorophenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2509793
tert-butyl 2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 42966776
N-(2-fluorophenyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504326
(2S)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2609563
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
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
3-(1,3-benzodioxol-5-yloxymethyl)-5-benzylsulfanyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 16644053

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole (CID 2404861) is 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is COc1ccc(OCc2nnc(SCc3cccc(OC)c3)n2-c2ccccc2F)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is QKTIYHMHJWVVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-29-18-10-12-19(13-11-18)31-15-23-26-27-24(28(23)22-9-4-3-8-21(22)25)32-16-17-6-5-7-20(14-17)30-2/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole?
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 451.52 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2404861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).