2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C11H12N4O — CID 71651753

IUPAC2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1NN=CN2NC(c3ccccc3)CC12
InChIInChI=1S/C11H12N4O/c16-11-10-6-9(8-4-2-1-3-5-8)14-15(10)7-12-13-11/h1-5,7,9-10,14H,6H2,(H,13,16)
InChIKeyPVXWDILHBCWDCG-UHFFFAOYSA-N
MW216.24 g/mol
LogP0.38
Rot. Bonds1

About 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one

2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 71651753) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID71651753
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESO=C1NN=CN2NC(c3ccccc3)CC12
InChIInChI=1S/C11H12N4O/c16-11-10-6-9(8-4-2-1-3-5-8)14-15(10)7-12-13-11/h1-5,7,9-10,14H,6H2,(H,13,16)
InChIKeyPVXWDILHBCWDCG-UHFFFAOYSA-N
XLogP0.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one
CID 71651610
1-(3,5-diphenylpyrazolidin-1-yl)ethanone
CID 3126002
(3S,5R)-1,3,5-triphenylpyrazolidine
CID 51417824
1,3,5-triphenylpyrazolidine
CID 5216868
2-[(3S,5S)-2-oxo-5-phenylpyrrolidin-3-yl]isoindole-1,3-dione
CID 142755205
(3R)-3-methyl-5-phenylpyrrolidin-2-one
CID 155223213
(3S,5R)-3-amino-5-phenylpyrrolidin-2-one
CID 99646622
1-(5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
CID 3426938
5-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-4-one
CID 74526415
N-(3-methylphenyl)-2-(4-oxo-2-phenyl-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 73340645
2-oxo-6-phenylpiperidine-3-carboxylic acid
CID 71651347
(3R,6S)-3,6-diphenylpiperazine-2,5-dione
CID 11323083

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 71651753) is 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is O=C1NN=CN2NC(c3ccccc3)CC12.
What is the InChIKey of 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is PVXWDILHBCWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c16-11-10-6-9(8-4-2-1-3-5-8)14-15(10)7-12-13-11/h1-5,7,9-10,14H,6H2,(H,13,16).
What are the key properties of 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 216.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,3,3a,5-tetrahydro-1H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 71651753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).