ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C8H12N4O — CID 142363954

IUPACethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC.Cc1cnn2c(=O)[nH]cnc12
InChIInChI=1S/C6H6N4O.C2H6/c1-4-2-9-10-5(4)7-3-8-6(10)11;1-2/h2-3H,1H3,(H,7,8,11);1-2H3
InChIKeyNUBALMSIWWNQHF-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.75
Rot. Bonds

About ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 142363954) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Nameethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID142363954
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Nameethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC.Cc1cnn2c(=O)[nH]cnc12
InChIInChI=1S/C6H6N4O.C2H6/c1-4-2-9-10-5(4)7-3-8-6(10)11;1-2/h2-3H,1H3,(H,7,8,11);1-2H3
InChIKeyNUBALMSIWWNQHF-UHFFFAOYSA-N
XLogP0.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 142363954) is ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC.Cc1cnn2c(=O)[nH]cnc12.
What is the InChIKey of ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is NUBALMSIWWNQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O.C2H6/c1-4-2-9-10-5(4)7-3-8-6(10)11;1-2/h2-3H,1H3,(H,7,8,11);1-2H3.
What are the key properties of ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 142363954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).