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

C19H20FN3S2 — CID 21013345

IUPAC4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C19H20FN3S2/c1-3-23-18(13-24-16-10-8-14(2)9-11-16)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3
InChIKeyPLLMDWZXJADWOY-UHFFFAOYSA-N
MW373.52 g/mol
LogP5.33
Rot. Bonds7

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

4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole (PubChem CID 21013345) has the molecular formula C19H20FN3S2 and a molecular weight of 373.52 g/mol. Its IUPAC name is 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
PubChem CID21013345
Molecular FormulaC19H20FN3S2
Molecular Weight373.52 g/mol
Exact Mass373.11
IUPAC Name4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole
SMILESCCn1c(CSc2ccc(C)cc2)nnc1SCc1ccccc1F
InChIInChI=1S/C19H20FN3S2/c1-3-23-18(13-24-16-10-8-14(2)9-11-16)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3
InChIKeyPLLMDWZXJADWOY-UHFFFAOYSA-N
XLogP5.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The IUPAC name of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole (CID 21013345) is 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole.
What is the SMILES notation for 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The canonical SMILES for 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole is CCn1c(CSc2ccc(C)cc2)nnc1SCc1ccccc1F.
What is the InChIKey of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
The InChIKey is PLLMDWZXJADWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S2/c1-3-23-18(13-24-16-10-8-14(2)9-11-16)21-22-19(23)25-12-15-6-4-5-7-17(15)20/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole?
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole has a molecular weight of 373.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazole is sourced from PubChem (CID 21013345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).