5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one

C17H10F4N6OS — CID 178171189

IUPAC5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(F)cnn2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1cnccn1
InChIInChI=1S/C17H10F4N6OS/c18-12-7-24-27-14(12)15(28)26(13-8-22-5-6-23-13)16(25-27)29-9-10-1-3-11(4-2-10)17(19,20)21/h1-8H,9H2
InChIKeyIYRNBKIGAKGFSW-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.12
Rot. Bonds4

About 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one

5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one (PubChem CID 178171189) has the molecular formula C17H10F4N6OS and a molecular weight of 422.37 g/mol. Its IUPAC name is 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one
PubChem CID178171189
Molecular FormulaC17H10F4N6OS
Molecular Weight422.37 g/mol
Exact Mass422.06
IUPAC Name5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(F)cnn2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1cnccn1
InChIInChI=1S/C17H10F4N6OS/c18-12-7-24-27-14(12)15(28)26(13-8-22-5-6-23-13)16(25-27)29-9-10-1-3-11(4-2-10)17(19,20)21/h1-8H,9H2
InChIKeyIYRNBKIGAKGFSW-UHFFFAOYSA-N
XLogP3.12
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-(6-fluoro-5-methoxypyrazin-2-yl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 178171345
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
4-propan-2-yl-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 47124470
3-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155409
1,3-dimethyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrido[2,3-d]pyrimidine-2,4-dione
CID 7424472
1-pyrazin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38793437
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
3-cyclopropyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 9381572
2-[6-ethyl-5-oxo-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazin-2-yl]acetic acid
CID 143241935
3-tert-butyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 35520319
3-phenyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrimido[5,4-b]indol-4-one
CID 4580540
4-[4-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
CID 3784881

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one (CID 178171189) is 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one is O=c1c2c(F)cnn2nc(SCc2ccc(C(F)(F)F)cc2)n1-c1cnccn1.
What is the InChIKey of 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is IYRNBKIGAKGFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N6OS/c18-12-7-24-27-14(12)15(28)26(13-8-22-5-6-23-13)16(25-27)29-9-10-1-3-11(4-2-10)17(19,20)21/h1-8H,9H2.
What are the key properties of 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one?
5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 422.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-pyrazin-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyrazolo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 178171189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).