6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid

C13H22N4O3S — CID 43237209

IUPAC6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
SMILESCC(C)n1cnnc1SCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H22N4O3S/c1-10(2)17-9-15-16-13(17)21-8-11(18)14-7-5-3-4-6-12(19)20/h9-10H,3-8H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyWZUFDWONKRHTGZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.71
Rot. Bonds10

About 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid

6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid (PubChem CID 43237209) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
PubChem CID43237209
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid
SMILESCC(C)n1cnnc1SCC(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H22N4O3S/c1-10(2)17-9-15-16-13(17)21-8-11(18)14-7-5-3-4-6-12(19)20/h9-10H,3-8H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyWZUFDWONKRHTGZ-UHFFFAOYSA-N
XLogP1.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid (CID 43237209) is 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid is CC(C)n1cnnc1SCC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is WZUFDWONKRHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-10(2)17-9-15-16-13(17)21-8-11(18)14-7-5-3-4-6-12(19)20/h9-10H,3-8H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid has a molecular weight of 314.41 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43237209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).