3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

C7H9N5O — CID 140895694

IUPAC3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCC(C)c1nnc2c(=O)[nH]cnn12
InChIInChI=1S/C7H9N5O/c1-4(2)5-10-11-6-7(13)8-3-9-12(5)6/h3-4H,1-2H3,(H,8,9,13)
InChIKeyVELWFNXCHWPVEJ-UHFFFAOYSA-N
MW179.18 g/mol
LogP-0.06
Rot. Bonds1

About 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one

3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (PubChem CID 140895694) has the molecular formula C7H9N5O and a molecular weight of 179.18 g/mol. Its IUPAC name is 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.

Molecular Properties

Compound Name3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
PubChem CID140895694
Molecular FormulaC7H9N5O
Molecular Weight179.18 g/mol
Exact Mass179.08
IUPAC Name3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one
SMILESCC(C)c1nnc2c(=O)[nH]cnn12
InChIInChI=1S/C7H9N5O/c1-4(2)5-10-11-6-7(13)8-3-9-12(5)6/h3-4H,1-2H3,(H,8,9,13)
InChIKeyVELWFNXCHWPVEJ-UHFFFAOYSA-N
XLogP-0.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The IUPAC name of 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one (CID 140895694) is 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one.
What is the SMILES notation for 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The canonical SMILES for 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is CC(C)c1nnc2c(=O)[nH]cnn12.
What is the InChIKey of 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
The InChIKey is VELWFNXCHWPVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O/c1-4(2)5-10-11-6-7(13)8-3-9-12(5)6/h3-4H,1-2H3,(H,8,9,13).
What are the key properties of 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one?
3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one has a molecular weight of 179.18 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7H-[1,2,4]triazolo[3,4-f][1,2,4]triazin-8-one is sourced from PubChem (CID 140895694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).