1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

C11H9N3O3S — CID 973141

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H9N3O3S/c15-8(4-18-11-12-5-13-14-11)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,12,13,14)
InChIKeyWWMCQJOLVDUUGR-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.51
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone

1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (PubChem CID 973141) has the molecular formula C11H9N3O3S and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
PubChem CID973141
Molecular FormulaC11H9N3O3S
Molecular Weight263.28 g/mol
Exact Mass263.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
SMILESO=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H9N3O3S/c15-8(4-18-11-12-5-13-14-11)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,12,13,14)
InChIKeyWWMCQJOLVDUUGR-UHFFFAOYSA-N
XLogP1.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
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
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
Cambridge id 6597499
CID 715445
5,6-dimethoxy-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)-2,3-dihydro-1H-inden-1-one
CID 42656115
1-(1,3-Benzodioxol-5-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162645176
1-(3,4-dimethoxyphenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone
CID 829084
1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 712816
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(benzo[d][1,3]dioxol-5-yl)ethanone
CID 977200

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone (CID 973141) is 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is O=C(CSc1ncn[nH]1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
The InChIKey is WWMCQJOLVDUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3S/c15-8(4-18-11-12-5-13-14-11)7-1-2-9-10(3-7)17-6-16-9/h1-3,5H,4,6H2,(H,12,13,14).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone has a molecular weight of 263.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone is sourced from PubChem (CID 973141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).