2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide

C14H14N6O2 — CID 22160365

IUPAC2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cc1nc2nc[nH]n2c(=O)c1C#N
InChIInChI=1S/C14H14N6O2/c1-3-5-19(6-4-2)12(21)7-11-10(8-15)13(22)20-14(18-11)16-9-17-20/h3-4,9H,1-2,5-7H2,(H,16,17,18)
InChIKeyLBFHJUAPRKFKOC-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.03
Rot. Bonds6

About 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide

2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide (PubChem CID 22160365) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide
PubChem CID22160365
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)Cc1nc2nc[nH]n2c(=O)c1C#N
InChIInChI=1S/C14H14N6O2/c1-3-5-19(6-4-2)12(21)7-11-10(8-15)13(22)20-14(18-11)16-9-17-20/h3-4,9H,1-2,5-7H2,(H,16,17,18)
InChIKeyLBFHJUAPRKFKOC-UHFFFAOYSA-N
XLogP0.03
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide (CID 22160365) is 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)Cc1nc2nc[nH]n2c(=O)c1C#N.
What is the InChIKey of 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is LBFHJUAPRKFKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-3-5-19(6-4-2)12(21)7-11-10(8-15)13(22)20-14(18-11)16-9-17-20/h3-4,9H,1-2,5-7H2,(H,16,17,18).
What are the key properties of 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide?
2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 298.31 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyano-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 22160365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).