2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide

C13H20N4O3 — CID 164630068

IUPAC2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NCc1cn([C@H]2CCOC2=O)nn1
InChIInChI=1S/C13H20N4O3/c1-3-9(4-2)12(18)14-7-10-8-17(16-15-10)11-5-6-20-13(11)19/h8-9,11H,3-7H2,1-2H3,(H,14,18)/t11-/m0/s1
InChIKeyOXPFZJXADQGSAW-NSHDSACASA-N
MW280.33 g/mol
LogP0.82
Rot. Bonds6

About 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide

2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide (PubChem CID 164630068) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide.

Molecular Properties

Compound Name2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide
PubChem CID164630068
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide
SMILESCCC(CC)C(=O)NCc1cn([C@H]2CCOC2=O)nn1
InChIInChI=1S/C13H20N4O3/c1-3-9(4-2)12(18)14-7-10-8-17(16-15-10)11-5-6-20-13(11)19/h8-9,11H,3-7H2,1-2H3,(H,14,18)/t11-/m0/s1
InChIKeyOXPFZJXADQGSAW-NSHDSACASA-N
XLogP0.82
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide?
The IUPAC name of 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide (CID 164630068) is 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide.
What is the SMILES notation for 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide?
The canonical SMILES for 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide is CCC(CC)C(=O)NCc1cn([C@H]2CCOC2=O)nn1.
What is the InChIKey of 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide?
The InChIKey is OXPFZJXADQGSAW-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-9(4-2)12(18)14-7-10-8-17(16-15-10)11-5-6-20-13(11)19/h8-9,11H,3-7H2,1-2H3,(H,14,18)/t11-/m0/s1.
What are the key properties of 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide?
2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide has a molecular weight of 280.33 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[1-[(3S)-2-oxooxolan-3-yl]triazol-4-yl]methyl]butanamide is sourced from PubChem (CID 164630068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).