5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid

C10H16N4O3 — CID 54867804

IUPAC5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CCCC(=O)O)c1nncn1C
InChIInChI=1S/C10H16N4O3/c1-7(10-13-11-6-14(10)2)12-8(15)4-3-5-9(16)17/h6-7H,3-5H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyZZLXHAGYYUERJF-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.25
Rot. Bonds6

About 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid

5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 54867804) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
PubChem CID54867804
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CCCC(=O)O)c1nncn1C
InChIInChI=1S/C10H16N4O3/c1-7(10-13-11-6-14(10)2)12-8(15)4-3-5-9(16)17/h6-7H,3-5H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyZZLXHAGYYUERJF-UHFFFAOYSA-N
XLogP0.25
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-6-oxohexanoic acid
CID 54867805
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
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
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (CID 54867804) is 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is CC(NC(=O)CCCC(=O)O)c1nncn1C.
What is the InChIKey of 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is ZZLXHAGYYUERJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-7(10-13-11-6-14(10)2)12-8(15)4-3-5-9(16)17/h6-7H,3-5H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 54867804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).