3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid

C9H14N4O3 — CID 106304193

IUPAC3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCn1cnnc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-3-13-5-11-12-7(13)4-10-8(14)6(2)9(15)16/h5-6H,3-4H2,1-2H3,(H,10,14)(H,15,16)
InChIKeyWBNGRHIBDWICTJ-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.37
Rot. Bonds5

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

3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 106304193) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID106304193
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCn1cnnc1CNC(=O)C(C)C(=O)O
InChIInChI=1S/C9H14N4O3/c1-3-13-5-11-12-7(13)4-10-8(14)6(2)9(15)16/h5-6H,3-4H2,1-2H3,(H,10,14)(H,15,16)
InChIKeyWBNGRHIBDWICTJ-UHFFFAOYSA-N
XLogP-0.37
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylbutanamide
CID 106302459
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methylpentanamide
CID 103813831
3-[ethyl-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 106303745
2-[2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 106302145
2-[[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]-4-methylpentanoic acid
CID 106303642
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 114170957
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-methylphenoxy)propanamide
CID 94026406

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid (CID 106304193) is 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid is CCn1cnnc1CNC(=O)C(C)C(=O)O.
What is the InChIKey of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is WBNGRHIBDWICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-13-5-11-12-7(13)4-10-8(14)6(2)9(15)16/h5-6H,3-4H2,1-2H3,(H,10,14)(H,15,16).
What are the key properties of 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 106304193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).