3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole

C16H14FN3S — CID 3596604

IUPAC3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3S/c1-21-16-19-18-15(11-12-5-3-2-4-6-12)20(16)14-9-7-13(17)8-10-14/h2-10H,11H2,1H3
InChIKeyMMNPLODBOXWXCY-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.72
Rot. Bonds4

About 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole

3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole (PubChem CID 3596604) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
PubChem CID3596604
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H14FN3S/c1-21-16-19-18-15(11-12-5-3-2-4-6-12)20(16)14-9-7-13(17)8-10-14/h2-10H,11H2,1H3
InChIKeyMMNPLODBOXWXCY-UHFFFAOYSA-N
XLogP3.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole (CID 3596604) is 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is MMNPLODBOXWXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c1-21-16-19-18-15(11-12-5-3-2-4-6-12)20(16)14-9-7-13(17)8-10-14/h2-10H,11H2,1H3.
What are the key properties of 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole?
3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 299.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-fluorophenyl)-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3596604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).