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

C19H20FN3O2S2 — CID 23407339

IUPAC4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2S2/c1-3-23-18(13-27(24,25)17-10-4-14(2)5-11-17)21-22-19(23)26-12-15-6-8-16(20)9-7-15/h4-11H,3,12-13H2,1-2H3
InChIKeyNFPZQWICJCDQNT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.01
Rot. Bonds7

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

4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (PubChem CID 23407339) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
PubChem CID23407339
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC Name4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
SMILESCCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O2S2/c1-3-23-18(13-27(24,25)17-10-4-14(2)5-11-17)21-22-19(23)26-12-15-6-8-16(20)9-7-15/h4-11H,3,12-13H2,1-2H3
InChIKeyNFPZQWICJCDQNT-UHFFFAOYSA-N
XLogP4.01
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole (CID 23407339) is 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is CCn1c(CS(=O)(=O)c2ccc(C)cc2)nnc1SCc1ccc(F)cc1.
What is the InChIKey of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
The InChIKey is NFPZQWICJCDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-3-23-18(13-27(24,25)17-10-4-14(2)5-11-17)21-22-19(23)26-12-15-6-8-16(20)9-7-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole?
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole has a molecular weight of 405.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole is sourced from PubChem (CID 23407339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).