3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole

C13H16FN3S — CID 19716420

IUPAC3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCc2cccc(F)c2)n1CC
InChIInChI=1S/C13H16FN3S/c1-3-12-15-16-13(17(12)4-2)18-9-10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyLVSFDCDOEFEMFG-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.29
Rot. Bonds5

About 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole

3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole (PubChem CID 19716420) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
PubChem CID19716420
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole
SMILESCCc1nnc(SCc2cccc(F)c2)n1CC
InChIInChI=1S/C13H16FN3S/c1-3-12-15-16-13(17(12)4-2)18-9-10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyLVSFDCDOEFEMFG-UHFFFAOYSA-N
XLogP3.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-3-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 2743787
3-[(4-Tert-butylphenyl)methylsulfanyl]-4-(3-methoxypropyl)-5-methyl-1,2,4-triazole
CID 3168570
3-[[5-(2-Fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 2561205
2-{[4-ethyl-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 6469698
3-(benzylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-amine
CID 647885
3-Benzylsulfanyl-5-cyclohexyl-4-ethyl-4H-[1,2,4]triazole
CID 865738
3-Butylsulfanyl-4-methyl-5-p-tolyl-4H-[1,2,4]triazole
CID 3167975
3-[(3,4-difluorobenzyl)sulfanyl]-4-(4-fluorobenzyl)-5-(trifluoromethyl)-4H-1,2,4-triazole
CID 4522913
4H-1,2,4-Triazole, 3-(ethylthio)-5-(2-fluorophenyl)-4-methyl-
CID 3087995
3-(2-Fluorophenyl)-4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazole
CID 3087998
4H-1,2,4-Triazole, 3-(ethylthio)-4-methyl-5-phenyl-
CID 3088006
4H-1,2,4-Triazole, 3-(4-fluorophenyl)-4-methyl-5-(methylthio)-
CID 3088008

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole (CID 19716420) is 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole is CCc1nnc(SCc2cccc(F)c2)n1CC.
What is the InChIKey of 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
The InChIKey is LVSFDCDOEFEMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-3-12-15-16-13(17(12)4-2)18-9-10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole?
3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole has a molecular weight of 265.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 19716420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).