2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone

C11H10N4O3S — CID 977200

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESNc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C11H10N4O3S/c12-10-13-11(15-14-10)19-4-7(16)6-1-2-8-9(3-6)18-5-17-8/h1-3H,4-5H2,(H3,12,13,14,15)
InChIKeyQGXRECRWSIRTMD-UHFFFAOYSA-N
MW278.29 g/mol
LogP1.09
Rot. Bonds4

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone (PubChem CID 977200) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
PubChem CID977200
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
SMILESNc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C11H10N4O3S/c12-10-13-11(15-14-10)19-4-7(16)6-1-2-8-9(3-6)18-5-17-8/h1-3H,4-5H2,(H3,12,13,14,15)
InChIKeyQGXRECRWSIRTMD-UHFFFAOYSA-N
XLogP1.09
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone with MolForge

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Related Compounds

1-(1,3-Benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2274803
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 973198
2-[(5-amino-4H-1,2,4-triazol-3-yl)thio]-1-(4-methoxyphenyl)ethanone
CID 732064
1-(1,3-Benzodioxol-5-yl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16274695
1-(3,4-dimethoxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 712829
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 977117
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 973141
1-(1,3-Benzodioxol-5-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162645176
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)ethanone
CID 1711488
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 17555548
1-(1,3-Benzodioxol-5-YL)-2-[(5-{2-[1-(4-fluorophenyl)ethylidene]hydrazino}-4H-1,2,4-triazol-3-YL)sulfanyl]-1-ethanone
CID 4768900
1-(1,3-benzodioxol-5-yl)-2-[[5-[(2Z)-2-[1-(4-fluorophenyl)ethylidene]hydrazinyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6210034

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone (CID 977200) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone is Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
The InChIKey is QGXRECRWSIRTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c12-10-13-11(15-14-10)19-4-7(16)6-1-2-8-9(3-6)18-5-17-8/h1-3H,4-5H2,(H3,12,13,14,15).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone has a molecular weight of 278.29 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 977200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).