3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one

C12H8F3N5O — CID 137092242

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one
SMILESO=c1c2[nH]ncc2nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)8-3-1-7(2-4-8)6-20-11(21)10-9(17-19-20)5-16-18-10/h1-5H,6H2,(H,16,18)
InChIKeyNLJFUKJSSKKLFB-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.58
Rot. Bonds2

About 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one

3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one (PubChem CID 137092242) has the molecular formula C12H8F3N5O and a molecular weight of 295.22 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one
PubChem CID137092242
Molecular FormulaC12H8F3N5O
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one
SMILESO=c1c2[nH]ncc2nnn1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)8-3-1-7(2-4-8)6-20-11(21)10-9(17-19-20)5-16-18-10/h1-5H,6H2,(H,16,18)
InChIKeyNLJFUKJSSKKLFB-UHFFFAOYSA-N
XLogP1.58
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dichlorophenyl)methyl]-5H-pyrazolo[4,5-d]triazin-4-one
CID 137092226
3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 26787483
2-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 167252407
1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydrotriazolo[4,5-c]pyridine
CID 58617568
5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 114553349
ethyl 5-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-4H-1,2,4-triazole-3-carboxylate
CID 162444726
3-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,2,3-benzotriazin-4-one
CID 7911471
3,7-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 126666046
5-(methylamino)-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 103218535
5,11-bis[[4-(trifluoromethyl)phenyl]methyl]-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 87063251
1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150482255
3-iodo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 79785653

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one (CID 137092242) is 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one is O=c1c2[nH]ncc2nnn1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one?
The InChIKey is NLJFUKJSSKKLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O/c13-12(14,15)8-3-1-7(2-4-8)6-20-11(21)10-9(17-19-20)5-16-18-10/h1-5H,6H2,(H,16,18).
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one?
3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one has a molecular weight of 295.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[4,5-d]triazin-4-one is sourced from PubChem (CID 137092242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).