8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C17H12N4O3S — CID 135789621

IUPAC8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)cnn12
InChIInChI=1S/C17H12N4O3S/c22-17-19-11-18-16-15(10-20-21(16)17)12-6-8-14(9-7-12)25(23,24)13-4-2-1-3-5-13/h1-11H,(H,18,19,22)
InChIKeyHGAAMQFZWHRDCK-UHFFFAOYSA-N
MW352.38 g/mol
LogP1.92
Rot. Bonds3

About 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135789621) has the molecular formula C17H12N4O3S and a molecular weight of 352.38 g/mol. Its IUPAC name is 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135789621
Molecular FormulaC17H12N4O3S
Molecular Weight352.38 g/mol
Exact Mass352.06
IUPAC Name8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]cnc2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)cnn12
InChIInChI=1S/C17H12N4O3S/c22-17-19-11-18-16-15(10-20-21(16)17)12-6-8-14(9-7-12)25(23,24)13-4-2-1-3-5-13/h1-11H,(H,18,19,22)
InChIKeyHGAAMQFZWHRDCK-UHFFFAOYSA-N
XLogP1.92
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135789621) is 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]cnc2c(-c3ccc(S(=O)(=O)c4ccccc4)cc3)cnn12.
What is the InChIKey of 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is HGAAMQFZWHRDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O3S/c22-17-19-11-18-16-15(10-20-21(16)17)12-6-8-14(9-7-12)25(23,24)13-4-2-1-3-5-13/h1-11H,(H,18,19,22).
What are the key properties of 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 352.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(benzenesulfonyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135789621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).