8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C19H12F4N4OS — CID 135656085

IUPAC8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C19H12F4N4OS/c20-14-6-4-12(5-7-14)15-9-24-27-16(15)25-17(26-18(27)28)29-10-11-2-1-3-13(8-11)19(21,22)23/h1-9H,10H2,(H,25,26,28)
InChIKeyCDTNAHAQUPCUPQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.53
Rot. Bonds4

About 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135656085) has the molecular formula C19H12F4N4OS and a molecular weight of 420.39 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135656085
Molecular FormulaC19H12F4N4OS
Molecular Weight420.39 g/mol
Exact Mass420.07
IUPAC Name8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESO=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c(-c3ccc(F)cc3)cnn12
InChIInChI=1S/C19H12F4N4OS/c20-14-6-4-12(5-7-14)15-9-24-27-16(15)25-17(26-18(27)28)29-10-11-2-1-3-13(8-11)19(21,22)23/h1-9H,10H2,(H,25,26,28)
InChIKeyCDTNAHAQUPCUPQ-UHFFFAOYSA-N
XLogP4.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[[4-oxo-8-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245060
5-chloro-6-[[8-(4-fluorophenyl)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 136245286
2-((4-chlorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656074
2-((2-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656075
8-(4-fluorophenyl)-2-prop-2-ynylthio-3H-pyrazolo[1,5-c]1,3,5-triazin-4-one
CID 135656083
2-((4-fluorobenzyl)thio)-8-(4-fluorophenyl)pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656084
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(3-methoxypropyl)acetamide
CID 135656087
N-(4-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656089
N-(2-fluorobenzyl)-2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}acetamide
CID 135656091
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-(2,2,2-trifluoroethyl)acetamide
CID 135656093
8-(4-fluorophenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrazolo[1,5-a][1,3,5]triazin-4(3H)-one
CID 135656097
2-{[8-(4-fluorophenyl)-4-oxo-3,4-dihydropyrazolo[1,5-a][1,3,5]triazin-2-yl]sulfanyl}-N-[4-(trifluoromethyl)phenyl]acetamide
CID 135656100

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135656085) is 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is O=c1[nH]c(SCc2cccc(C(F)(F)F)c2)nc2c(-c3ccc(F)cc3)cnn12.
What is the InChIKey of 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is CDTNAHAQUPCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4OS/c20-14-6-4-12(5-7-14)15-9-24-27-16(15)25-17(26-18(27)28)29-10-11-2-1-3-13(8-11)19(21,22)23/h1-9H,10H2,(H,25,26,28).
What are the key properties of 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 420.39 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).