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

C11H18N4O3 — CID 55201525

IUPAC3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCc1nncn1C
InChIInChI=1S/C11H18N4O3/c1-8(6-11(17)18)5-10(16)12-4-3-9-14-13-7-15(9)2/h7-8H,3-6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyWGOBKAMLDRPJAM-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.03
Rot. Bonds7

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

3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (PubChem CID 55201525) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
PubChem CID55201525
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCCc1nncn1C
InChIInChI=1S/C11H18N4O3/c1-8(6-11(17)18)5-10(16)12-4-3-9-14-13-7-15(9)2/h7-8H,3-6H2,1-2H3,(H,12,16)(H,17,18)
InChIKeyWGOBKAMLDRPJAM-UHFFFAOYSA-N
XLogP-0.03
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 ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pentanoic acid
CID 64547761
5-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 54867804
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867814
6-[(4-Methyl-1,2,4-triazol-3-yl)methylamino]-6-oxohexanoic acid
CID 54895602
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 55057555
3-Methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55156178
2-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55201524
2-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60948968
5-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 60949630
2-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 61003986
5-[(4-Methyl-1,2,4-triazol-3-yl)methylamino]-5-oxopentanoic acid
CID 61004543
2-[1-[2-[(4-Methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61069477

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid (CID 55201525) is 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCCc1nncn1C.
What is the InChIKey of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
The InChIKey is WGOBKAMLDRPJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(6-11(17)18)5-10(16)12-4-3-9-14-13-7-15(9)2/h7-8H,3-6H2,1-2H3,(H,12,16)(H,17,18).
What are the key properties of 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid?
3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 55201525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).