3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole

C23H20FN3O2S2 — CID 23407850

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20FN3O2S2/c1-17-7-13-21(14-8-17)31(28,29)16-22-25-26-23(27(22)20-5-3-2-4-6-20)30-15-18-9-11-19(24)12-10-18/h2-14H,15-16H2,1H3
InChIKeyKKOMDENPQQPOLE-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.98
Rot. Bonds7

About 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole

3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole (PubChem CID 23407850) has the molecular formula C23H20FN3O2S2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
PubChem CID23407850
Molecular FormulaC23H20FN3O2S2
Molecular Weight453.56 g/mol
Exact Mass453.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H20FN3O2S2/c1-17-7-13-21(14-8-17)31(28,29)16-22-25-26-23(27(22)20-5-3-2-4-6-20)30-15-18-9-11-19(24)12-10-18/h2-14H,15-16H2,1H3
InChIKeyKKOMDENPQQPOLE-UHFFFAOYSA-N
XLogP4.98
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole (CID 23407850) is 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)Cc2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole?
The InChIKey is KKOMDENPQQPOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2/c1-17-7-13-21(14-8-17)31(28,29)16-22-25-26-23(27(22)20-5-3-2-4-6-20)30-15-18-9-11-19(24)12-10-18/h2-14H,15-16H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole?
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole has a molecular weight of 453.56 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 23407850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).