3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

C13H10FN3OS — CID 4139265

IUPAC3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1
InChIInChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19)
InChIKeyXWHXJAFKCIAONE-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione

3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4139265) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4139265
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1
InChIInChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19)
InChIKeyXWHXJAFKCIAONE-UHFFFAOYSA-N
XLogP3.39
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 4139265) is 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2Cc2ccco2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XWHXJAFKCIAONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19).
What are the key properties of 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 275.31 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4139265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).