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

C10H18N4O3S — CID 55129132

IUPAC2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-10(11,7(15)16)5-3-4-6-18-9-13-12-8(17)14(9)2/h3-6,11H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyOTGWZJGBUKQUPY-UHFFFAOYSA-N
MW274.35 g/mol
LogP0.17
Rot. Bonds7

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

2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (PubChem CID 55129132) has the molecular formula C10H18N4O3S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
PubChem CID55129132
Molecular FormulaC10H18N4O3S
Molecular Weight274.35 g/mol
Exact Mass274.11
IUPAC Name2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid
SMILESCn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O
InChIInChI=1S/C10H18N4O3S/c1-10(11,7(15)16)5-3-4-6-18-9-13-12-8(17)14(9)2/h3-6,11H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyOTGWZJGBUKQUPY-UHFFFAOYSA-N
XLogP0.17
TPSA114.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 50.17
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-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The IUPAC name of 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid (CID 55129132) is 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid.
What is the SMILES notation for 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The canonical SMILES for 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is Cn1c(SCCCCC(C)(N)C(=O)O)n[nH]c1=O.
What is the InChIKey of 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
The InChIKey is OTGWZJGBUKQUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3S/c1-10(11,7(15)16)5-3-4-6-18-9-13-12-8(17)14(9)2/h3-6,11H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid?
2-amino-2-methyl-6-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid has a molecular weight of 274.35 g/mol, XLogP of 0.17, 7 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-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]hexanoic acid is sourced from PubChem (CID 55129132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).