3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole

C17H15F2N3S2 — CID 112785164

IUPAC3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCCSc2ccc(F)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C17H15F2N3S2/c1-22-16(14-4-2-3-5-15(14)19)20-21-17(22)24-11-10-23-13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3
InChIKeyWZZXDWQCTYLBOO-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.64
Rot. Bonds6

About 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole

3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 112785164) has the molecular formula C17H15F2N3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID112785164
Molecular FormulaC17H15F2N3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCCSc2ccc(F)cc2)nnc1-c1ccccc1F
InChIInChI=1S/C17H15F2N3S2/c1-22-16(14-4-2-3-5-15(14)19)20-21-17(22)24-11-10-23-13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3
InChIKeyWZZXDWQCTYLBOO-UHFFFAOYSA-N
XLogP4.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 78764759
[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529378
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931362
2-[4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 30069982
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 39351092
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl benzoate
CID 7427132
3-(2-chlorophenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 7690305
(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 26194673
3-(2-chlorophenyl)-5-[3-(4-fluorophenoxy)propylsulfanyl]-4-methyl-1,2,4-triazole
CID 55309077
3-[3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 60523144
3-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole
CID 112781675
N-(5-fluoro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2529169

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole (CID 112785164) is 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCCSc2ccc(F)cc2)nnc1-c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is WZZXDWQCTYLBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3S2/c1-22-16(14-4-2-3-5-15(14)19)20-21-17(22)24-11-10-23-13-8-6-12(18)7-9-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole?
3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 363.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 112785164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).