2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid

C11H19N3O2S — CID 106714480

IUPAC2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCc1nc(SCCCCC(C)(C)C(=O)O)n[nH]1
InChIInChI=1S/C11H19N3O2S/c1-8-12-10(14-13-8)17-7-5-4-6-11(2,3)9(15)16/h4-7H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyTXEMIRNYOCGVKJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.49
Rot. Bonds7

About 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid

2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (PubChem CID 106714480) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
PubChem CID106714480
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCc1nc(SCCCCC(C)(C)C(=O)O)n[nH]1
InChIInChI=1S/C11H19N3O2S/c1-8-12-10(14-13-8)17-7-5-4-6-11(2,3)9(15)16/h4-7H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyTXEMIRNYOCGVKJ-UHFFFAOYSA-N
XLogP2.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (CID 106714480) is 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is Cc1nc(SCCCCC(C)(C)C(=O)O)n[nH]1.
What is the InChIKey of 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The InChIKey is TXEMIRNYOCGVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-12-10(14-13-8)17-7-5-4-6-11(2,3)9(15)16/h4-7H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid has a molecular weight of 257.36 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 106714480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).