3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

C13H15F2N3OS — CID 60558219

IUPAC3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3OS/c1-9(10-3-4-11(14)12(15)7-10)20-13-17-16-8-18(13)5-6-19-2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyINWQECLZLWUCDF-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.06
Rot. Bonds6

About 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole

3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 60558219) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID60558219
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1cnnc1SC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2N3OS/c1-9(10-3-4-11(14)12(15)7-10)20-13-17-16-8-18(13)5-6-19-2/h3-4,7-9H,5-6H2,1-2H3
InChIKeyINWQECLZLWUCDF-UHFFFAOYSA-N
XLogP3.06
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorobenzyl)thio]-4-methyl-4H-1,2,4-triazole
CID 878923
3-[(2-Fluorophenyl)methylthio]-4-methyl-1,2,4-triazole
CID 851420
3-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazole
CID 4247239
4-Methyl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 9835228
4-[[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 29912858
4-(2-Methoxyethyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 39965234
3-[(2-Chloro-4-fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45675107
3-[(3-Fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45675112
3-[(2-Fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45675231
3-[1-(4-Fluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45792868
1-(2,5-Difluorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 45792880
3-[(4-Fluorophenyl)methylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 45837934

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole (CID 60558219) is 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1cnnc1SC(C)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is INWQECLZLWUCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-9(10-3-4-11(14)12(15)7-10)20-13-17-16-8-18(13)5-6-19-2/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole?
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 299.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 60558219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).