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

C12H22N4O3S — CID 62882054

IUPAC2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCCCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-3-7-16-10(19)14-15-11(16)20-8-5-4-6-12(2,13)9(17)18/h3-8,13H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyWZGFHEIKBZDZJN-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.05
Rot. Bonds9

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

2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (PubChem CID 62882054) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
PubChem CID62882054
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCCCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-3-7-16-10(19)14-15-11(16)20-8-5-4-6-12(2,13)9(17)18/h3-8,13H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyWZGFHEIKBZDZJN-UHFFFAOYSA-N
XLogP1.05
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.05
H-Bond Donors ≤ 53
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-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The IUPAC name of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (CID 62882054) is 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is CCCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The InChIKey is WZGFHEIKBZDZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-3-7-16-10(19)14-15-11(16)20-8-5-4-6-12(2,13)9(17)18/h3-8,13H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid has a molecular weight of 302.40 g/mol, XLogP of 1.05, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 62882054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).