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

C13H15N3OS — CID 115390050

IUPAC3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2Cc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C13H15N3OS/c1-8(2)16-12(14-15-13(16)18)11-7-9-5-3-4-6-10(9)17-11/h3-6,8,11H,7H2,1-2H3,(H,15,18)
InChIKeyZESNYYCLUZRWFT-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.20
Rot. Bonds2

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

3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390050) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390050
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(C2Cc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C13H15N3OS/c1-8(2)16-12(14-15-13(16)18)11-7-9-5-3-4-6-10(9)17-11/h3-6,8,11H,7H2,1-2H3,(H,15,18)
InChIKeyZESNYYCLUZRWFT-UHFFFAOYSA-N
XLogP3.20
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.20
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-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390050) is 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(C2Cc3ccccc3O2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZESNYYCLUZRWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8(2)16-12(14-15-13(16)18)11-7-9-5-3-4-6-10(9)17-11/h3-6,8,11H,7H2,1-2H3,(H,15,18).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).