N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide

C6H5N3O3 — CID 137238639

IUPACN-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1noc(=O)[nH]1
InChIInChI=1S/C6H5N3O3/c1-2-5(10)7-3-4-8-6(11)12-9-4/h1H,3H2,(H,7,10)(H,8,9,11)
InChIKeyDIROTIXLBGFFEQ-UHFFFAOYSA-N
MW167.12 g/mol
LogP-1.39
Rot. Bonds2

About N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide

N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide (PubChem CID 137238639) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide
PubChem CID137238639
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC NameN-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide
SMILESC#CC(=O)NCc1noc(=O)[nH]1
InChIInChI=1S/C6H5N3O3/c1-2-5(10)7-3-4-8-6(11)12-9-4/h1H,3H2,(H,7,10)(H,8,9,11)
InChIKeyDIROTIXLBGFFEQ-UHFFFAOYSA-N
XLogP-1.39
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-oxo-N-prop-2-ynyl-4H-1,2,4-oxadiazole-3-carboxamide
CID 137191068
n-[2-(5-Hydroxy-1,2,4-oxadiazol-3-yl)ethyl]prop-2-ynamide
CID 137198353

Frequently Asked Questions

What is the IUPAC name of N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide?
The IUPAC name of N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide (CID 137238639) is N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide.
What is the SMILES notation for N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide?
The canonical SMILES for N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide is C#CC(=O)NCc1noc(=O)[nH]1.
What is the InChIKey of N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide?
The InChIKey is DIROTIXLBGFFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c1-2-5(10)7-3-4-8-6(11)12-9-4/h1H,3H2,(H,7,10)(H,8,9,11).
What are the key properties of N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide?
N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide has a molecular weight of 167.12 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]prop-2-ynamide is sourced from PubChem (CID 137238639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).