1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid

C8H13N3O3S — CID 43445808

IUPAC1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCOCCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H13N3O3S/c1-14-3-5-15-4-2-11-6-7(8(12)13)9-10-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyLFSGIGJMDLFGCV-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.36
Rot. Bonds7

About 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid

1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 43445808) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID43445808
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCOCCSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C8H13N3O3S/c1-14-3-5-15-4-2-11-6-7(8(12)13)9-10-11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyLFSGIGJMDLFGCV-UHFFFAOYSA-N
XLogP0.36
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63580485
1-[2-[bis(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61418872
1-[2-[2-(3-methoxypropoxy)ethoxy]ethyl]triazole-4-carboxylic acid
CID 103176665
1-[2-(2-methoxyethoxyamino)ethyl]triazole-4-carboxylic acid
CID 103261684
1-[2-[ethyl(2-methoxyethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61446251
1-[2-[2-(2-methoxyethoxy)ethylamino]ethyl]triazole-4-carboxylic acid
CID 103243863
1-[2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]ethyl]triazole-4-carboxylic acid
CID 107775827
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 60877306
1-[2-[4-(2-methoxyethoxy)butylamino]ethyl]triazole-4-carboxylic acid
CID 103265893
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 43445808) is 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid is COCCSCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is LFSGIGJMDLFGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-14-3-5-15-4-2-11-6-7(8(12)13)9-10-11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid?
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 231.28 g/mol, XLogP of 0.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43445808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).