1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile

C16H11FN4S — CID 10781262

IUPAC1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile
SMILESCSc1ccc(-c2nc(C#N)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H11FN4S/c1-22-14-8-2-11(3-9-14)16-19-15(10-18)20-21(16)13-6-4-12(17)5-7-13/h2-9H,1H3
InChIKeyPXXHKOPADWRNSG-UHFFFAOYSA-N
MW310.36 g/mol
LogP3.67
Rot. Bonds3

About 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile

1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 10781262) has the molecular formula C16H11FN4S and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID10781262
Molecular FormulaC16H11FN4S
Molecular Weight310.36 g/mol
Exact Mass310.07
IUPAC Name1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile
SMILESCSc1ccc(-c2nc(C#N)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C16H11FN4S/c1-22-14-8-2-11(3-9-14)16-19-15(10-18)20-21(16)13-6-4-12(17)5-7-13/h2-9H,1H3
InChIKeyPXXHKOPADWRNSG-UHFFFAOYSA-N
XLogP3.67
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfanyl-1,2,4-triazole
CID 14614471
5-(4-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-1,2,4-triazole
CID 14531280
3-(fluoromethyl)-1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole
CID 10781681
1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxamide
CID 10830058
1-[1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N,N-dimethylmethanamine
CID 23174225
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonitrile
CID 16767663
1-(4-fluorophenyl)-5-(4-methylphenyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 163213042
1-(3-fluoro-4-methylsulfanylphenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22592492
4-[4-[1-(4-fluorophenyl)sulfanylethyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 68996229
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 14027597
5-(1,3-benzodioxol-5-yl)-1-(4-methylsulfanylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22226761
6-(4-fluorophenyl)-2-methylsulfanylpyridine-3-carbonitrile
CID 2765290

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile (CID 10781262) is 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile is CSc1ccc(-c2nc(C#N)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is PXXHKOPADWRNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4S/c1-22-14-8-2-11(3-9-14)16-19-15(10-18)20-21(16)13-6-4-12(17)5-7-13/h2-9H,1H3.
What are the key properties of 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile?
1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 310.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 10781262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).