3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole

C16H16FN3O2S — CID 143044797

IUPAC3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole
SMILESCC1N=C(c2ccc(F)cc2)N(c2ccc(S(C)(=O)=O)cc2)N1
InChIInChI=1S/C16H16FN3O2S/c1-11-18-16(12-3-5-13(17)6-4-12)20(19-11)14-7-9-15(10-8-14)23(2,21)22/h3-11,19H,1-2H3
InChIKeyBXKBTGJTNLYVCJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.35
Rot. Bonds3

About 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole

3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 143044797) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole
PubChem CID143044797
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole
SMILESCC1N=C(c2ccc(F)cc2)N(c2ccc(S(C)(=O)=O)cc2)N1
InChIInChI=1S/C16H16FN3O2S/c1-11-18-16(12-3-5-13(17)6-4-12)20(19-11)14-7-9-15(10-8-14)23(2,21)22/h3-11,19H,1-2H3
InChIKeyBXKBTGJTNLYVCJ-UHFFFAOYSA-N
XLogP2.35
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole (CID 143044797) is 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole is CC1N=C(c2ccc(F)cc2)N(c2ccc(S(C)(=O)=O)cc2)N1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is BXKBTGJTNLYVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-11-18-16(12-3-5-13(17)6-4-12)20(19-11)14-7-9-15(10-8-14)23(2,21)22/h3-11,19H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole?
3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 333.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 143044797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).