2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide

C11H10N4O2S — CID 82222421

IUPAC2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide
SMILESNC(=S)Cn1nncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O2S/c12-11(18)5-15-8(4-13-14-15)7-1-2-9-10(3-7)17-6-16-9/h1-4H,5-6H2,(H2,12,18)
InChIKeyBJZWKCUILOTHQM-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.96
Rot. Bonds3

About 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide

2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide (PubChem CID 82222421) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide
PubChem CID82222421
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide
SMILESNC(=S)Cn1nncc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10N4O2S/c12-11(18)5-15-8(4-13-14-15)7-1-2-9-10(3-7)17-6-16-9/h1-4H,5-6H2,(H2,12,18)
InChIKeyBJZWKCUILOTHQM-UHFFFAOYSA-N
XLogP0.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]methyl]benzonitrile
CID 94963138
2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39127953
2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39134123
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
2-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole
CID 2372912
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]aniline
CID 82222193
5-(1,3-benzodioxol-5-yl)-1-ethyltriazole-4-carboxylic acid
CID 82207174
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
4-(1,3-benzodioxol-5-yl)pyridin-2-amine
CID 50951571
[5-(1,3-benzodioxol-5-yl)-1-benzyltriazol-4-yl]methanamine
CID 94943131
[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine
CID 96669022
ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide (CID 82222421) is 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide is NC(=S)Cn1nncc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide?
The InChIKey is BJZWKCUILOTHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c12-11(18)5-15-8(4-13-14-15)7-1-2-9-10(3-7)17-6-16-9/h1-4H,5-6H2,(H2,12,18).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide?
2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide has a molecular weight of 262.29 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)triazol-1-yl]ethanethioamide is sourced from PubChem (CID 82222421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).