6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid

C13H21N3O3S — CID 106714487

IUPAC6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-13(2,10(17)18)7-3-4-8-20-12-15-14-11(19)16(12)9-5-6-9/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLUJPJEMDMWPWLZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.28
Rot. Bonds8

About 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid

6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid (PubChem CID 106714487) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
PubChem CID106714487
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCSc1n[nH]c(=O)n1C1CC1)C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-13(2,10(17)18)7-3-4-8-20-12-15-14-11(19)16(12)9-5-6-9/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyLUJPJEMDMWPWLZ-UHFFFAOYSA-N
XLogP2.28
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
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 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid (CID 106714487) is 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid is CC(C)(CCCCSc1n[nH]c(=O)n1C1CC1)C(=O)O.
What is the InChIKey of 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid?
The InChIKey is LUJPJEMDMWPWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-13(2,10(17)18)7-3-4-8-20-12-15-14-11(19)16(12)9-5-6-9/h9H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid?
6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).