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

C13H15N3O2S — CID 115390063

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cccc3c2OCCO3)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-8(2)16-12(14-15-13(16)19)9-4-3-5-10-11(9)18-7-6-17-10/h3-5,8H,6-7H2,1-2H3,(H,15,19)
InChIKeyTZKBUSYWXJLGJA-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.96
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 115390063) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID115390063
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC(C)n1c(-c2cccc3c2OCCO3)n[nH]c1=S
InChIInChI=1S/C13H15N3O2S/c1-8(2)16-12(14-15-13(16)19)9-4-3-5-10-11(9)18-7-6-17-10/h3-5,8H,6-7H2,1-2H3,(H,15,19)
InChIKeyTZKBUSYWXJLGJA-UHFFFAOYSA-N
XLogP2.96
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.96
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-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione (CID 115390063) is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is CC(C)n1c(-c2cccc3c2OCCO3)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is TZKBUSYWXJLGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-8(2)16-12(14-15-13(16)19)9-4-3-5-10-11(9)18-7-6-17-10/h3-5,8H,6-7H2,1-2H3,(H,15,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 277.35 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-propan-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115390063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).