2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid

C12H20N4O3 — CID 54895554

IUPAC2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-12(5-2,11(18)19)6-10(17)13-7-9-15-14-8-16(9)3/h8H,4-7H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyBPQAARLWPBSBOY-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.71
Rot. Bonds7

About 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid

2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid (PubChem CID 54895554) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid
PubChem CID54895554
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C12H20N4O3/c1-4-12(5-2,11(18)19)6-10(17)13-7-9-15-14-8-16(9)3/h8H,4-7H2,1-3H3,(H,13,17)(H,18,19)
InChIKeyBPQAARLWPBSBOY-UHFFFAOYSA-N
XLogP0.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid (CID 54895554) is 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid is CCC(CC)(CC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is BPQAARLWPBSBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-12(5-2,11(18)19)6-10(17)13-7-9-15-14-8-16(9)3/h8H,4-7H2,1-3H3,(H,13,17)(H,18,19).
What are the key properties of 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid?
2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54895554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).