ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate

C10H16N4O3 — CID 54960602

IUPACethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)C(C)n1cncn1
InChIInChI=1S/C10H16N4O3/c1-4-17-10(16)7(2)13-9(15)8(3)14-6-11-5-12-14/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyIXGBXRASUZEXCG-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.09
Rot. Bonds5

About ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate

ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate (PubChem CID 54960602) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
PubChem CID54960602
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Nameethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
SMILESCCOC(=O)C(C)NC(=O)C(C)n1cncn1
InChIInChI=1S/C10H16N4O3/c1-4-17-10(16)7(2)13-9(15)8(3)14-6-11-5-12-14/h5-8H,4H2,1-3H3,(H,13,15)
InChIKeyIXGBXRASUZEXCG-UHFFFAOYSA-N
XLogP-0.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
tert-butyl (2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 81004151
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43423843
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
N-(2-hydroxyethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43417459
N-(1-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43419282
N-(4-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 115283422
4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 63307021
N-(1-hydroxy-3-methylbutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79252621
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
The IUPAC name of ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate (CID 54960602) is ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
The canonical SMILES for ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate is CCOC(=O)C(C)NC(=O)C(C)n1cncn1.
What is the InChIKey of ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
The InChIKey is IXGBXRASUZEXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-4-17-10(16)7(2)13-9(15)8(3)14-6-11-5-12-14/h5-8H,4H2,1-3H3,(H,13,15).
What are the key properties of ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate?
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate has a molecular weight of 240.26 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 54960602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).