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

C16H11F2N3O2S — CID 42534676

IUPAC3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C16H11F2N3O2S/c17-11-3-1-2-10(14(11)18)15-19-20-16(24)21(15)9-4-5-12-13(8-9)23-7-6-22-12/h1-5,8H,6-7H2,(H,20,24)
InChIKeySFDKUTJHWAISQM-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.65
Rot. Bonds2

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

3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 42534676) has the molecular formula C16H11F2N3O2S and a molecular weight of 347.35 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
PubChem CID42534676
Molecular FormulaC16H11F2N3O2S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1cccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c1F
InChIInChI=1S/C16H11F2N3O2S/c17-11-3-1-2-10(14(11)18)15-19-20-16(24)21(15)9-4-5-12-13(8-9)23-7-6-22-12/h1-5,8H,6-7H2,(H,20,24)
InChIKeySFDKUTJHWAISQM-UHFFFAOYSA-N
XLogP3.65
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.65
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 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione (CID 42534676) is 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is Fc1cccc(-c2n[nH]c(=S)n2-c2ccc3c(c2)OCCO3)c1F.
What is the InChIKey of 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SFDKUTJHWAISQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2S/c17-11-3-1-2-10(14(11)18)15-19-20-16(24)21(15)9-4-5-12-13(8-9)23-7-6-22-12/h1-5,8H,6-7H2,(H,20,24).
What are the key properties of 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione?
3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 347.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 42534676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).