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

C12H22N4O3S — CID 62883467

IUPAC6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
SMILESCCn1c(SCCCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-4-16-10(19)14-15-11(16)20-8-6-5-7-12(2,13-3)9(17)18/h13H,4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyKCDMSTYDHFXLAA-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.92
Rot. Bonds9

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

6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid (PubChem CID 62883467) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid.

Molecular Properties

Compound Name6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
PubChem CID62883467
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Name6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
SMILESCCn1c(SCCCCC(C)(NC)C(=O)O)n[nH]c1=O
InChIInChI=1S/C12H22N4O3S/c1-4-16-10(19)14-15-11(16)20-8-6-5-7-12(2,13-3)9(17)18/h13H,4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyKCDMSTYDHFXLAA-UHFFFAOYSA-N
XLogP0.92
TPSA100.01 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 ≤ 50.92
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 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The IUPAC name of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid (CID 62883467) is 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid.
What is the SMILES notation for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The canonical SMILES for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid is CCn1c(SCCCCC(C)(NC)C(=O)O)n[nH]c1=O.
What is the InChIKey of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
The InChIKey is KCDMSTYDHFXLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-4-16-10(19)14-15-11(16)20-8-6-5-7-12(2,13-3)9(17)18/h13H,4-8H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid?
6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid has a molecular weight of 302.40 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexanoic acid is sourced from PubChem (CID 62883467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).