N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide

C13H21N5O4 — CID 112532028

IUPACN-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cn(CC(=O)N2CCOCC2CO)nn1
InChIInChI=1S/C13H21N5O4/c1-9(2)13(21)14-11-5-17(16-15-11)6-12(20)18-3-4-22-8-10(18)7-19/h5,9-10,19H,3-4,6-8H2,1-2H3,(H,14,21)
InChIKeyVBRHIKPDWJMILA-UHFFFAOYSA-N
MW311.34 g/mol
LogP-0.91
Rot. Bonds5

About N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide

N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide (PubChem CID 112532028) has the molecular formula C13H21N5O4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
PubChem CID112532028
Molecular FormulaC13H21N5O4
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC NameN-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cn(CC(=O)N2CCOCC2CO)nn1
InChIInChI=1S/C13H21N5O4/c1-9(2)13(21)14-11-5-17(16-15-11)6-12(20)18-3-4-22-8-10(18)7-19/h5,9-10,19H,3-4,6-8H2,1-2H3,(H,14,21)
InChIKeyVBRHIKPDWJMILA-UHFFFAOYSA-N
XLogP-0.91
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide (CID 112532028) is N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide is CC(C)C(=O)Nc1cn(CC(=O)N2CCOCC2CO)nn1.
What is the InChIKey of N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
The InChIKey is VBRHIKPDWJMILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4/c1-9(2)13(21)14-11-5-17(16-15-11)6-12(20)18-3-4-22-8-10(18)7-19/h5,9-10,19H,3-4,6-8H2,1-2H3,(H,14,21).
What are the key properties of N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide?
N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide has a molecular weight of 311.34 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide is sourced from PubChem (CID 112532028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).