N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide

C10H11N5O2 — CID 54049598

IUPACN-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide
SMILESC=CCC(=O)NCc1cc(=O)n2cn[nH]c2n1
InChIInChI=1S/C10H11N5O2/c1-2-3-8(16)11-5-7-4-9(17)15-6-12-14-10(15)13-7/h2,4,6H,1,3,5H2,(H,11,16)(H,13,14)
InChIKeyLRYOIIBNJPJQIP-UHFFFAOYSA-N
MW233.23 g/mol
LogP-0.39
Rot. Bonds4

About N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide

N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide (PubChem CID 54049598) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide.

Molecular Properties

Compound NameN-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide
PubChem CID54049598
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC NameN-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide
SMILESC=CCC(=O)NCc1cc(=O)n2cn[nH]c2n1
InChIInChI=1S/C10H11N5O2/c1-2-3-8(16)11-5-7-4-9(17)15-6-12-14-10(15)13-7/h2,4,6H,1,3,5H2,(H,11,16)(H,13,14)
InChIKeyLRYOIIBNJPJQIP-UHFFFAOYSA-N
XLogP-0.39
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide with MolForge

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Related Compounds

N-(2-aminoethyl)-2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetamide
CID 19105890
2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N-prop-2-enylacetamide
CID 22160345
N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]acetamide
CID 22160351
2-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide
CID 22160353
N-[(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]but-3-enamide
CID 22160362
2-(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)-N,N-bis(prop-2-enyl)acetamide
CID 22160371
N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]acetamide
CID 54372818
5-[[[(Z)-pent-3-enyl]amino]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 143995301
N-hex-5-enyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 145893715

Frequently Asked Questions

What is the IUPAC name of N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide?
The IUPAC name of N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide (CID 54049598) is N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide.
What is the SMILES notation for N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide?
The canonical SMILES for N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide is C=CCC(=O)NCc1cc(=O)n2cn[nH]c2n1.
What is the InChIKey of N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide?
The InChIKey is LRYOIIBNJPJQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-2-3-8(16)11-5-7-4-9(17)15-6-12-14-10(15)13-7/h2,4,6H,1,3,5H2,(H,11,16)(H,13,14).
What are the key properties of N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide?
N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide has a molecular weight of 233.23 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-yl)methyl]but-3-enamide is sourced from PubChem (CID 54049598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).