1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C13H15N7O3 — CID 24604304

IUPAC1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)Cn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N7O3/c1-7(2)4-20-11(15)10(12(22)17-13(20)23)8(21)5-19-6-16-9(3-14)18-19/h6-7H,4-5,15H2,1-2H3,(H,17,22,23)
InChIKeyFSNPPUZEXXFFSY-UHFFFAOYSA-N
MW317.31 g/mol
LogP-0.88
Rot. Bonds5

About 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 24604304) has the molecular formula C13H15N7O3 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID24604304
Molecular FormulaC13H15N7O3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Name1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(C)Cn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N7O3/c1-7(2)4-20-11(15)10(12(22)17-13(20)23)8(21)5-19-6-16-9(3-14)18-19/h6-7H,4-5,15H2,1-2H3,(H,17,22,23)
InChIKeyFSNPPUZEXXFFSY-UHFFFAOYSA-N
XLogP-0.88
TPSA152.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 24604304) is 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is CC(C)Cn1c(N)c(C(=O)Cn2cnc(C#N)n2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is FSNPPUZEXXFFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O3/c1-7(2)4-20-11(15)10(12(22)17-13(20)23)8(21)5-19-6-16-9(3-14)18-19/h6-7H,4-5,15H2,1-2H3,(H,17,22,23).
What are the key properties of 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 317.31 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 24604304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).