2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid

C11H18N4O3 — CID 113308433

IUPAC2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-11(4-2,10(17)18)6-13-9(16)5-15-8-12-7-14-15/h7-8H,3-6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyFJFJGWGCNVSWKV-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.29
Rot. Bonds7

About 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid

2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid (PubChem CID 113308433) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
PubChem CID113308433
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-3-11(4-2,10(17)18)6-13-9(16)5-15-8-12-7-14-15/h7-8H,3-6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyFJFJGWGCNVSWKV-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid (CID 113308433) is 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid is CCC(CC)(CNC(=O)Cn1cncn1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid?
The InChIKey is FJFJGWGCNVSWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-11(4-2,10(17)18)6-13-9(16)5-15-8-12-7-14-15/h7-8H,3-6H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid?
2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[2-(1,2,4-triazol-1-yl)acetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 113308433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).