5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one

C6H12N4O — CID 76851502

IUPAC5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNN2NCNC(=O)C12
InChIInChI=1S/C6H12N4O/c1-4-2-8-10-5(4)6(11)7-3-9-10/h4-5,8-9H,2-3H2,1H3,(H,7,11)
InChIKeyXDBOKIQLXQCGGV-UHFFFAOYSA-N
MW156.19 g/mol
LogP-1.60
Rot. Bonds

About 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one

5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 76851502) has the molecular formula C6H12N4O and a molecular weight of 156.19 g/mol. Its IUPAC name is 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID76851502
Molecular FormulaC6H12N4O
Molecular Weight156.19 g/mol
Exact Mass156.10
IUPAC Name5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESCC1CNN2NCNC(=O)C12
InChIInChI=1S/C6H12N4O/c1-4-2-8-10-5(4)6(11)7-3-9-10/h4-5,8-9H,2-3H2,1H3,(H,7,11)
InChIKeyXDBOKIQLXQCGGV-UHFFFAOYSA-N
XLogP-1.60
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one (CID 76851502) is 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one is CC1CNN2NCNC(=O)C12.
What is the InChIKey of 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is XDBOKIQLXQCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O/c1-4-2-8-10-5(4)6(11)7-3-9-10/h4-5,8-9H,2-3H2,1H3,(H,7,11).
What are the key properties of 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one?
5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 156.19 g/mol, XLogP of -1.60, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4a,5,6,7-hexahydro-1H-pyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 76851502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).