7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C16H12F4N4OS — CID 171806639

IUPAC7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCC(F)(F)F)nc2c(-c3ccc(F)cc3)c(C3CC3)nn12
InChIInChI=1S/C16H12F4N4OS/c17-10-5-3-8(4-6-10)11-12(9-1-2-9)23-24-13(11)21-14(22-15(24)25)26-7-16(18,19)20/h3-6,9H,1-2,7H2,(H,21,22,25)
InChIKeyCXIMESLQSPFUAJ-UHFFFAOYSA-N
MW384.36 g/mol
LogP3.76
Rot. Bonds4

About 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806639) has the molecular formula C16H12F4N4OS and a molecular weight of 384.36 g/mol. Its IUPAC name is 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806639
Molecular FormulaC16H12F4N4OS
Molecular Weight384.36 g/mol
Exact Mass384.07
IUPAC Name7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCC(F)(F)F)nc2c(-c3ccc(F)cc3)c(C3CC3)nn12
InChIInChI=1S/C16H12F4N4OS/c17-10-5-3-8(4-6-10)11-12(9-1-2-9)23-24-13(11)21-14(22-15(24)25)26-7-16(18,19)20/h3-6,9H,1-2,7H2,(H,21,22,25)
InChIKeyCXIMESLQSPFUAJ-UHFFFAOYSA-N
XLogP3.76
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806639) is 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCC(F)(F)F)nc2c(-c3ccc(F)cc3)c(C3CC3)nn12.
What is the InChIKey of 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is CXIMESLQSPFUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4OS/c17-10-5-3-8(4-6-10)11-12(9-1-2-9)23-24-13(11)21-14(22-15(24)25)26-7-16(18,19)20/h3-6,9H,1-2,7H2,(H,21,22,25).
What are the key properties of 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 384.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-8-(4-fluorophenyl)-2-(2,2,2-trifluoroethylsulfanyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).