ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate

C12H20N4O3 — CID 54896492

IUPACethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)CCn1cncn1)C(C)C
InChIInChI=1S/C12H20N4O3/c1-4-19-12(18)7-16(10(2)3)11(17)5-6-15-9-13-8-14-15/h8-10H,4-7H2,1-3H3
InChIKeyLMBJKNCMFNSZCC-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.47
Rot. Bonds7

About ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate

ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate (PubChem CID 54896492) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
PubChem CID54896492
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)CCn1cncn1)C(C)C
InChIInChI=1S/C12H20N4O3/c1-4-19-12(18)7-16(10(2)3)11(17)5-6-15-9-13-8-14-15/h8-10H,4-7H2,1-3H3
InChIKeyLMBJKNCMFNSZCC-UHFFFAOYSA-N
XLogP0.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
CID 54896305
N-(2-hydroxypropyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 62334205
methyl 2-[propyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 55005668
2-[2-methylpropyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 55148204
ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
CID 140993818
ethyl 2-[propan-2-yl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetate
CID 61021700
methyl 3-(1,2,4-triazol-1-yl)propanoate;hydrochloride
CID 51051880
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
methyl (2R)-2-[cyclobutyl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]propanoate
CID 124841521
N-(3-amino-4-methylpentyl)-N-methyl-3-(1,2,4-triazol-1-yl)propanamide;hydrochloride
CID 119657366
N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
CID 95237231
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one;hydrochloride
CID 119434511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate (CID 54896492) is ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate is CCOC(=O)CN(C(=O)CCn1cncn1)C(C)C.
What is the InChIKey of ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
The InChIKey is LMBJKNCMFNSZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-19-12(18)7-16(10(2)3)11(17)5-6-15-9-13-8-14-15/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate?
ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate has a molecular weight of 268.32 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[propan-2-yl-[3-(1,2,4-triazol-1-yl)propanoyl]amino]acetate is sourced from PubChem (CID 54896492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).