1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid

C8H8N4O3S — CID 106920719

IUPAC1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ncco2)nn1
InChIInChI=1S/C8H8N4O3S/c13-7(14)6-5-12(11-10-6)2-4-16-8-9-1-3-15-8/h1,3,5H,2,4H2,(H,13,14)
InChIKeyDTVIKSLXFRPUFP-UHFFFAOYSA-N
MW240.24 g/mol
LogP0.76
Rot. Bonds5

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

1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 106920719) has the molecular formula C8H8N4O3S and a molecular weight of 240.24 g/mol. Its IUPAC name is 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID106920719
Molecular FormulaC8H8N4O3S
Molecular Weight240.24 g/mol
Exact Mass240.03
IUPAC Name1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ncco2)nn1
InChIInChI=1S/C8H8N4O3S/c13-7(14)6-5-12(11-10-6)2-4-16-8-9-1-3-15-8/h1,3,5H,2,4H2,(H,13,14)
InChIKeyDTVIKSLXFRPUFP-UHFFFAOYSA-N
XLogP0.76
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
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CID 61317412
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 60877306
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43351592
1-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318735
1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 63238073
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318569
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
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1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79148763

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 106920719) is 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ncco2)nn1.
What is the InChIKey of 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is DTVIKSLXFRPUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O3S/c13-7(14)6-5-12(11-10-6)2-4-16-8-9-1-3-15-8/h1,3,5H,2,4H2,(H,13,14).
What are the key properties of 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid?
1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 240.24 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 106920719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).