2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

C12H22N4O2S — CID 64573495

IUPAC2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCC(C)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C12H22N4O2S/c1-3-4-5-6-7-9(2)16-11(13)14-15-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyCZQFDUVSQBZHJY-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.57
Rot. Bonds9

About 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid

2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (PubChem CID 64573495) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
PubChem CID64573495
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
SMILESCCCCCCC(C)n1c(N)nnc1SCC(=O)O
InChIInChI=1S/C12H22N4O2S/c1-3-4-5-6-7-9(2)16-11(13)14-15-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyCZQFDUVSQBZHJY-UHFFFAOYSA-N
XLogP2.57
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.57
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 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid (CID 64573495) is 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is CCCCCCC(C)n1c(N)nnc1SCC(=O)O.
What is the InChIKey of 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
The InChIKey is CZQFDUVSQBZHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-3-4-5-6-7-9(2)16-11(13)14-15-12(16)19-8-10(17)18/h9H,3-8H2,1-2H3,(H2,13,14)(H,17,18).
What are the key properties of 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid?
2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-octan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 64573495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).