8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C17H15ClF2N4O2S — CID 171806746

IUPAC8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(-c3cc(F)c(Cl)c(F)c3)c(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C17H15ClF2N4O2S/c1-27-16-21-15-12(8-6-9(19)13(18)10(20)7-8)14(11-4-2-3-5-26-11)23-24(15)17(25)22-16/h6-7,11H,2-5H2,1H3,(H,21,22,25)
InChIKeyOCCPHBNJRSZXJV-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.98
Rot. Bonds3

About 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806746) has the molecular formula C17H15ClF2N4O2S and a molecular weight of 412.85 g/mol. Its IUPAC name is 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806746
Molecular FormulaC17H15ClF2N4O2S
Molecular Weight412.85 g/mol
Exact Mass412.06
IUPAC Name8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCSc1nc2c(-c3cc(F)c(Cl)c(F)c3)c(C3CCCCO3)nn2c(=O)[nH]1
InChIInChI=1S/C17H15ClF2N4O2S/c1-27-16-21-15-12(8-6-9(19)13(18)10(20)7-8)14(11-4-2-3-5-26-11)23-24(15)17(25)22-16/h6-7,11H,2-5H2,1H3,(H,21,22,25)
InChIKeyOCCPHBNJRSZXJV-UHFFFAOYSA-N
XLogP3.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806746) is 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CSc1nc2c(-c3cc(F)c(Cl)c(F)c3)c(C3CCCCO3)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is OCCPHBNJRSZXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2S/c1-27-16-21-15-12(8-6-9(19)13(18)10(20)7-8)14(11-4-2-3-5-26-11)23-24(15)17(25)22-16/h6-7,11H,2-5H2,1H3,(H,21,22,25).
What are the key properties of 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 412.85 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3,5-difluorophenyl)-2-methylsulfanyl-7-(oxan-2-yl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).