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

C10H16N4O4 — CID 104816628

IUPAC5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid
SMILESCCOc1n[nH]c(NC(=O)CC(C)CC(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-3-18-10-12-9(13-14-10)11-7(15)4-6(2)5-8(16)17/h6H,3-5H2,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyXXZUWLDCFNJTBM-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.64
Rot. Bonds7

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

5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid (PubChem CID 104816628) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid
PubChem CID104816628
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid
SMILESCCOc1n[nH]c(NC(=O)CC(C)CC(=O)O)n1
InChIInChI=1S/C10H16N4O4/c1-3-18-10-12-9(13-14-10)11-7(15)4-6(2)5-8(16)17/h6H,3-5H2,1-2H3,(H,16,17)(H2,11,12,13,14,15)
InChIKeyXXZUWLDCFNJTBM-UHFFFAOYSA-N
XLogP0.64
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid (CID 104816628) is 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid is CCOc1n[nH]c(NC(=O)CC(C)CC(=O)O)n1.
What is the InChIKey of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid?
The InChIKey is XXZUWLDCFNJTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-3-18-10-12-9(13-14-10)11-7(15)4-6(2)5-8(16)17/h6H,3-5H2,1-2H3,(H,16,17)(H2,11,12,13,14,15).
What are the key properties of 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid?
5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-1H-1,2,4-triazol-5-yl)amino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 104816628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).