6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid

C11H18N4O3 — CID 54867805

IUPAC6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1nncn1C
InChIInChI=1S/C11H18N4O3/c1-8(11-14-12-7-15(11)2)13-9(16)5-3-4-6-10(17)18/h7-8H,3-6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyZCKGJCGAYXKBOL-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.64
Rot. Bonds7

About 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid

6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid (PubChem CID 54867805) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
PubChem CID54867805
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1nncn1C
InChIInChI=1S/C11H18N4O3/c1-8(11-14-12-7-15(11)2)13-9(16)5-3-4-6-10(17)18/h7-8H,3-6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyZCKGJCGAYXKBOL-UHFFFAOYSA-N
XLogP0.64
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
5-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexanamide
CID 82847987
3,3-dimethyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 62933200
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 60837807
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
2-[[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62117206
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(2-propan-2-ylphenyl)acetamide
CID 155960696
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60941712
3-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbutanamide
CID 122146140
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953214

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid (CID 54867805) is 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid is CC(NC(=O)CCCCC(=O)O)c1nncn1C.
What is the InChIKey of 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid?
The InChIKey is ZCKGJCGAYXKBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(11-14-12-7-15(11)2)13-9(16)5-3-4-6-10(17)18/h7-8H,3-6H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid?
6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54867805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).