3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

C16H13N3OS — CID 115391479

IUPAC3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)COC3)n1-c1ccccc1
InChIInChI=1S/C16H13N3OS/c21-16-18-17-15(19(16)14-4-2-1-3-5-14)11-6-7-12-9-20-10-13(12)8-11/h1-8H,9-10H2,(H,18,21)
InChIKeyQGBYUSCFLNNSFI-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.63
Rot. Bonds2

About 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione

3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391479) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391479
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC Name3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)COC3)n1-c1ccccc1
InChIInChI=1S/C16H13N3OS/c21-16-18-17-15(19(16)14-4-2-1-3-5-14)11-6-7-12-9-20-10-13(12)8-11/h1-8H,9-10H2,(H,18,21)
InChIKeyQGBYUSCFLNNSFI-UHFFFAOYSA-N
XLogP3.63
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 692215
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-phenyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 2725867
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
3-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 78915366
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-phenyl-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 4776200
3-(2,5-dimethylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391373
3-(1H-indol-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 2393489
3-(5-methyl-1,2-oxazol-4-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 113300562
3-[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 135544586

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391479) is 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3c(c2)COC3)n1-c1ccccc1.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QGBYUSCFLNNSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c21-16-18-17-15(19(16)14-4-2-1-3-5-14)11-6-7-12-9-20-10-13(12)8-11/h1-8H,9-10H2,(H,18,21).
What are the key properties of 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.37 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydro-2-benzofuran-5-yl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).