4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

C16H12FN3O2S — CID 2030287

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H12FN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23)
InChIKeyZUPPEAAJSNIYNW-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.51
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2030287) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2030287
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C16H12FN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23)
InChIKeyZUPPEAAJSNIYNW-UHFFFAOYSA-N
XLogP3.51
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione (CID 2030287) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is Fc1ccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZUPPEAAJSNIYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2030287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).