2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid

C11H18N4O4 — CID 83101179

IUPAC2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1nc(OC)n[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-4-11(5-2,8(17)18)6-7(16)12-9-13-10(19-3)15-14-9/h4-6H2,1-3H3,(H,17,18)(H2,12,13,14,15,16)
InChIKeyYTUOQOOONUEWDA-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.03
Rot. Bonds7

About 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid (PubChem CID 83101179) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid
PubChem CID83101179
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1nc(OC)n[nH]1)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-4-11(5-2,8(17)18)6-7(16)12-9-13-10(19-3)15-14-9/h4-6H2,1-3H3,(H,17,18)(H2,12,13,14,15,16)
InChIKeyYTUOQOOONUEWDA-UHFFFAOYSA-N
XLogP1.03
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid (CID 83101179) is 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1nc(OC)n[nH]1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is YTUOQOOONUEWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-4-11(5-2,8(17)18)6-7(16)12-9-13-10(19-3)15-14-9/h4-6H2,1-3H3,(H,17,18)(H2,12,13,14,15,16).
What are the key properties of 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 83101179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).