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

C18H14N4O3S — CID 135789640

IUPAC8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc(-c2cnn3c(=O)[nH]cnc23)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N4O3S/c1-12-9-13(15-10-21-22-17(15)19-11-20-18(22)23)7-8-16(12)26(24,25)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,23)
InChIKeyWZAXDQOZYIRPIK-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.23
Rot. Bonds3

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

8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135789640) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135789640
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCc1cc(-c2cnn3c(=O)[nH]cnc23)ccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14N4O3S/c1-12-9-13(15-10-21-22-17(15)19-11-20-18(22)23)7-8-16(12)26(24,25)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,23)
InChIKeyWZAXDQOZYIRPIK-UHFFFAOYSA-N
XLogP2.23
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135789640) is 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is Cc1cc(-c2cnn3c(=O)[nH]cnc23)ccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is WZAXDQOZYIRPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-12-9-13(15-10-21-22-17(15)19-11-20-18(22)23)7-8-16(12)26(24,25)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,20,23).
What are the key properties of 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 366.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(benzenesulfonyl)-3-methylphenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135789640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).