1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

C12H8N6O — CID 47018060

IUPAC1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2cc(=O)n3ccccc3n2)n1
InChIInChI=1S/C12H8N6O/c13-6-10-14-8-17(16-10)7-9-5-12(19)18-4-2-1-3-11(18)15-9/h1-5,8H,7H2
InChIKeyUBXMPIIBTHVYPE-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.21
Rot. Bonds2

About 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47018060) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47018060
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(Cc2cc(=O)n3ccccc3n2)n1
InChIInChI=1S/C12H8N6O/c13-6-10-14-8-17(16-10)7-9-5-12(19)18-4-2-1-3-11(18)15-9/h1-5,8H,7H2
InChIKeyUBXMPIIBTHVYPE-UHFFFAOYSA-N
XLogP0.21
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 47018060) is 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(Cc2cc(=O)n3ccccc3n2)n1.
What is the InChIKey of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is UBXMPIIBTHVYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c13-6-10-14-8-17(16-10)7-9-5-12(19)18-4-2-1-3-11(18)15-9/h1-5,8H,7H2.
What are the key properties of 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 252.24 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47018060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).