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

C12H13N3O2S — CID 5178656

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C12H13N3O2S/c1-2-15-11(13-14-12(15)18)10-7-16-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,14,18)
InChIKeyPPWKEJOKXQQCFC-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.47
Rot. Bonds2

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

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 5178656) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID5178656
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(C2COc3ccccc3O2)n[nH]c1=S
InChIInChI=1S/C12H13N3O2S/c1-2-15-11(13-14-12(15)18)10-7-16-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,14,18)
InChIKeyPPWKEJOKXQQCFC-UHFFFAOYSA-N
XLogP2.47
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.47
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-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 5178656) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(C2COc3ccccc3O2)n[nH]c1=S.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is PPWKEJOKXQQCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-2-15-11(13-14-12(15)18)10-7-16-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,14,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 263.32 g/mol, XLogP of 2.47, 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-3-yl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5178656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).