3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C24H19FN4O2S — CID 42985110

IUPAC3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(OCc2nnc(SCc3cccc(C#N)c3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H19FN4O2S/c1-30-19-9-11-20(12-10-19)31-15-23-27-28-24(29(23)22-8-3-2-7-21(22)25)32-16-18-6-4-5-17(13-18)14-26/h2-13H,15-16H2,1H3
InChIKeyHGYQYSKPUJYBGU-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.16
Rot. Bonds8

About 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 42985110) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID42985110
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC Name3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(OCc2nnc(SCc3cccc(C#N)c3)n2-c2ccccc2F)cc1
InChIInChI=1S/C24H19FN4O2S/c1-30-19-9-11-20(12-10-19)31-15-23-27-28-24(29(23)22-8-3-2-7-21(22)25)32-16-18-6-4-5-17(13-18)14-26/h2-13H,15-16H2,1H3
InChIKeyHGYQYSKPUJYBGU-UHFFFAOYSA-N
XLogP5.16
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 16504334
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 7149688
(2S)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2609563
2-ethyl-5-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 37056625
N-(2-cyanoethyl)-2-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16504285
3-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42793936
3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 24558091
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
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 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 42985110) is 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is COc1ccc(OCc2nnc(SCc3cccc(C#N)c3)n2-c2ccccc2F)cc1.
What is the InChIKey of 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is HGYQYSKPUJYBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-30-19-9-11-20(12-10-19)31-15-23-27-28-24(29(23)22-8-3-2-7-21(22)25)32-16-18-6-4-5-17(13-18)14-26/h2-13H,15-16H2,1H3.
What are the key properties of 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluorophenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 42985110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).