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

C9H15N3O2S — CID 29082388

IUPAC1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCC(C)CSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N3O2S/c1-7(2)6-15-4-3-12-5-8(9(13)14)10-11-12/h5,7H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyAKHGHYLMUGGWDK-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.37
Rot. Bonds6

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

1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid (PubChem CID 29082388) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid
PubChem CID29082388
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid
SMILESCC(C)CSCCn1cc(C(=O)O)nn1
InChIInChI=1S/C9H15N3O2S/c1-7(2)6-15-4-3-12-5-8(9(13)14)10-11-12/h5,7H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyAKHGHYLMUGGWDK-UHFFFAOYSA-N
XLogP1.37
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid (CID 29082388) is 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid is CC(C)CSCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is AKHGHYLMUGGWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7(2)6-15-4-3-12-5-8(9(13)14)10-11-12/h5,7H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid?
1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 229.30 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylsulfanyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).