3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile

C7H8N4O2 — CID 13481287

IUPAC3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile
SMILESCc1nn(CCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C7H8N4O2/c1-5-6(12)9-7(13)11(10-5)4-2-3-8/h2,4H2,1H3,(H,9,12,13)
InChIKeyPNIHHAFDBDFIGU-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.85
Rot. Bonds2

About 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile

3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile (PubChem CID 13481287) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile
PubChem CID13481287
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile
SMILESCc1nn(CCC#N)c(=O)[nH]c1=O
InChIInChI=1S/C7H8N4O2/c1-5-6(12)9-7(13)11(10-5)4-2-3-8/h2,4H2,1H3,(H,9,12,13)
InChIKeyPNIHHAFDBDFIGU-UHFFFAOYSA-N
XLogP-0.85
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile (CID 13481287) is 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile is Cc1nn(CCC#N)c(=O)[nH]c1=O.
What is the InChIKey of 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile?
The InChIKey is PNIHHAFDBDFIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-5-6(12)9-7(13)11(10-5)4-2-3-8/h2,4H2,1H3,(H,9,12,13).
What are the key properties of 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile?
3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile has a molecular weight of 180.17 g/mol, XLogP of -0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)propanenitrile is sourced from PubChem (CID 13481287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).