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

C9H16N4O2 — CID 61347118

IUPAC2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-3-9(4-2,7(14)15)5-6-11-8(10)13-12-6/h3-5H2,1-2H3,(H,14,15)(H3,10,11,12,13)
InChIKeyKBEYOLSULCVAGZ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.82
Rot. Bonds5

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

2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid (PubChem CID 61347118) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid
PubChem CID61347118
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(N)n[nH]1)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-3-9(4-2,7(14)15)5-6-11-8(10)13-12-6/h3-5H2,1-2H3,(H,14,15)(H3,10,11,12,13)
InChIKeyKBEYOLSULCVAGZ-UHFFFAOYSA-N
XLogP0.82
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid (CID 61347118) is 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc(N)n[nH]1)C(=O)O.
What is the InChIKey of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is KBEYOLSULCVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-9(4-2,7(14)15)5-6-11-8(10)13-12-6/h3-5H2,1-2H3,(H,14,15)(H3,10,11,12,13).
What are the key properties of 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid?
2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 61347118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).