3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one

C20H15F5N6O2 — CID 175011689

IUPAC3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nnn1CCC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H15F5N6O2/c21-13-2-4-15(16(22)8-13)19(33,9-30-11-26-10-27-30)5-6-31-18(32)14-3-1-12(20(23,24)25)7-17(14)28-29-31/h1-4,7-8,10-11,33H,5-6,9H2
InChIKeyROMLYWZYBQAFTG-UHFFFAOYSA-N
MW466.37 g/mol
LogP2.66
Rot. Bonds6

About 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one (PubChem CID 175011689) has the molecular formula C20H15F5N6O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one
PubChem CID175011689
Molecular FormulaC20H15F5N6O2
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one
SMILESO=c1c2ccc(C(F)(F)F)cc2nnn1CCC(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C20H15F5N6O2/c21-13-2-4-15(16(22)8-13)19(33,9-30-11-26-10-27-30)5-6-31-18(32)14-3-1-12(20(23,24)25)7-17(14)28-29-31/h1-4,7-8,10-11,33H,5-6,9H2
InChIKeyROMLYWZYBQAFTG-UHFFFAOYSA-N
XLogP2.66
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one
CID 175013459
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one
CID 151611214
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-4H-1,2,4-triazol-3-one
CID 136657226
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
[4-[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]sulfonylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 67780080
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6-fluoro-1,2,3-benzotriazin-4-one
CID 152591140
(S)-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-ethyl-methyl-[[4-(trifluoromethyl)benzoyl]amino]azanium
CID 10767165
1-[(4-tert-butylphenyl)methyl-methylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 11524470

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one (CID 175011689) is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one is O=c1c2ccc(C(F)(F)F)cc2nnn1CCC(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is ROMLYWZYBQAFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N6O2/c21-13-2-4-15(16(22)8-13)19(33,9-30-11-26-10-27-30)5-6-31-18(32)14-3-1-12(20(23,24)25)7-17(14)28-29-31/h1-4,7-8,10-11,33H,5-6,9H2.
What are the key properties of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one?
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 466.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-(trifluoromethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 175011689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).