1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid

C13H13N3O4S — CID 43351592

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C13H13N3O4S/c17-13(18)10-8-16(15-14-10)3-6-21-9-1-2-11-12(7-9)20-5-4-19-11/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyIFQAEARMGLXSCN-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.54
Rot. Bonds5

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 43351592) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID43351592
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc3c(c2)OCCO3)nn1
InChIInChI=1S/C13H13N3O4S/c17-13(18)10-8-16(15-14-10)3-6-21-9-1-2-11-12(7-9)20-5-4-19-11/h1-2,7-8H,3-6H2,(H,17,18)
InChIKeyIFQAEARMGLXSCN-UHFFFAOYSA-N
XLogP1.54
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]triazole-4-carboxylic acid
CID 103233825
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182
1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79148763
1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 82840648
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629946
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318569
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43445808
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 60877306

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 43351592) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ccc3c(c2)OCCO3)nn1.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is IFQAEARMGLXSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-13(18)10-8-16(15-14-10)3-6-21-9-1-2-11-12(7-9)20-5-4-19-11/h1-2,7-8H,3-6H2,(H,17,18).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43351592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).