3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

C11H12FN3S2 — CID 17311048

IUPAC3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCc2ccccc2F)n[nH]c1=S
InChIInChI=1S/C11H12FN3S2/c1-15-10(13-14-11(15)16)7-17-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyCADWSQDKAMIVNA-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.05
Rot. Bonds4

About 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione

3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 17311048) has the molecular formula C11H12FN3S2 and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID17311048
Molecular FormulaC11H12FN3S2
Molecular Weight269.37 g/mol
Exact Mass269.05
IUPAC Name3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(CSCc2ccccc2F)n[nH]c1=S
InChIInChI=1S/C11H12FN3S2/c1-15-10(13-14-11(15)16)7-17-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,14,16)
InChIKeyCADWSQDKAMIVNA-UHFFFAOYSA-N
XLogP3.05
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione (CID 17311048) is 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(CSCc2ccccc2F)n[nH]c1=S.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CADWSQDKAMIVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S2/c1-15-10(13-14-11(15)16)7-17-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,14,16).
What are the key properties of 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione?
3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 269.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanylmethyl]-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17311048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).