(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

C16H16N4O — CID 7220031

IUPAC(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccccc2)[C@H](c2cccnc2)N2CCCN12
InChIInChI=1S/C16H16N4O/c21-16-19-11-5-10-18(19)15(13-6-4-9-17-12-13)20(16)14-7-2-1-3-8-14/h1-4,6-9,12,15H,5,10-11H2/t15-/m1/s1
InChIKeyUOZWGUZFZSDXOA-OAHLLOKOSA-N
MW280.33 g/mol
LogP2.64
Rot. Bonds2

About (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 7220031) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID7220031
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccccc2)[C@H](c2cccnc2)N2CCCN12
InChIInChI=1S/C16H16N4O/c21-16-19-11-5-10-18(19)15(13-6-4-9-17-12-13)20(16)14-7-2-1-3-8-14/h1-4,6-9,12,15H,5,10-11H2/t15-/m1/s1
InChIKeyUOZWGUZFZSDXOA-OAHLLOKOSA-N
XLogP2.64
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 7220031) is (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccccc2)[C@H](c2cccnc2)N2CCCN12.
What is the InChIKey of (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is UOZWGUZFZSDXOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N4O/c21-16-19-11-5-10-18(19)15(13-6-4-9-17-12-13)20(16)14-7-2-1-3-8-14/h1-4,6-9,12,15H,5,10-11H2/t15-/m1/s1.
What are the key properties of (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 280.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 7220031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).