1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid

C10H17N3O3S — CID 107753399

IUPAC1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid
SMILESCC(C)CCS(=O)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C10H17N3O3S/c1-8(2)3-5-17(16)6-4-13-7-9(10(14)15)11-12-13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLAEDOBIOFYBFIP-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.77
Rot. Bonds7

About 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid

1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid (PubChem CID 107753399) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid
PubChem CID107753399
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid
SMILESCC(C)CCS(=O)CCn1cc(C(=O)O)nn1
InChIInChI=1S/C10H17N3O3S/c1-8(2)3-5-17(16)6-4-13-7-9(10(14)15)11-12-13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyLAEDOBIOFYBFIP-UHFFFAOYSA-N
XLogP0.77
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 113493695
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CID 61303329
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-[1-(dimethylamino)propan-2-ylamino]ethyl]triazole-4-carboxylic acid
CID 103260834
1-[2-(propan-2-ylsulfamoylamino)ethyl]triazole-4-carboxylic acid
CID 114806464
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
1-(2-pyrrolidin-1-ylpropyl)triazole-4-carboxylic acid
CID 102549144
1-[2-(4-methylsulfanylbutan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103265843
1-[2-(hexan-2-ylamino)ethyl]triazole-4-carboxylic acid
CID 103248347
1-[2-(2-methoxyethoxyamino)ethyl]triazole-4-carboxylic acid
CID 103261684
1-(5-hydroxypentyl)triazole-4-carboxylic acid
CID 62227732
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]triazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid (CID 107753399) is 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid is CC(C)CCS(=O)CCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid?
The InChIKey is LAEDOBIOFYBFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-8(2)3-5-17(16)6-4-13-7-9(10(14)15)11-12-13/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid?
1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylsulfinyl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107753399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).