5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide

C7H8N4O2 — CID 102790166

IUPAC5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC#CCNCc1nc(C(N)=O)no1
InChIInChI=1S/C7H8N4O2/c1-2-3-9-4-5-10-7(6(8)12)11-13-5/h1,9H,3-4H2,(H2,8,12)
InChIKeyGIMHVUAKOXEYTD-UHFFFAOYSA-N
MW180.17 g/mol
LogP-1.11
Rot. Bonds4

About 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide

5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 102790166) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID102790166
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC#CCNCc1nc(C(N)=O)no1
InChIInChI=1S/C7H8N4O2/c1-2-3-9-4-5-10-7(6(8)12)11-13-5/h1,9H,3-4H2,(H2,8,12)
InChIKeyGIMHVUAKOXEYTD-UHFFFAOYSA-N
XLogP-1.11
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide (CID 102790166) is 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide is C#CCNCc1nc(C(N)=O)no1.
What is the InChIKey of 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is GIMHVUAKOXEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-3-9-4-5-10-7(6(8)12)11-13-5/h1,9H,3-4H2,(H2,8,12).
What are the key properties of 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide?
5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 180.17 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(prop-2-ynylamino)methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 102790166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).