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

C19H15F3N6O2 — CID 152591140

IUPAC3-[(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
SMILESC[C@@H](n1nnc2ccc(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H15F3N6O2/c1-11(28-18(29)14-6-12(20)3-5-17(14)25-26-28)19(30,8-27-10-23-9-24-27)15-4-2-13(21)7-16(15)22/h2-7,9-11,30H,8H2,1H3/t11-,19-/m1/s1
InChIKeyYVMXBSDBKDVHDU-NSPYISDASA-N
MW416.36 g/mol
LogP1.95
Rot. Bonds5

About 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

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 (PubChem CID 152591140) has the molecular formula C19H15F3N6O2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID152591140
Molecular FormulaC19H15F3N6O2
Molecular Weight416.36 g/mol
Exact Mass416.12
IUPAC Name3-[(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
SMILESC[C@@H](n1nnc2ccc(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C19H15F3N6O2/c1-11(28-18(29)14-6-12(20)3-5-17(14)25-26-28)19(30,8-27-10-23-9-24-27)15-4-2-13(21)7-16(15)22/h2-7,9-11,30H,8H2,1H3/t11-,19-/m1/s1
InChIKeyYVMXBSDBKDVHDU-NSPYISDASA-N
XLogP1.95
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-fluorophenyl)-1,2,4-triazol-3-one
CID 10836380
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrido[2,3-d]pyrimidin-4-one
CID 18975241
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11723569
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644429
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-methyl-5-nitroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644866
7-(4-chlorophenoxy)-3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]quinazolin-4-one
CID 18975216
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-(trifluoromethyl)quinazolin-4-one
CID 18975203
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](n1nnc2ccc(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is YVMXBSDBKDVHDU-NSPYISDASA-N. The full InChI is InChI=1S/C19H15F3N6O2/c1-11(28-18(29)14-6-12(20)3-5-17(14)25-26-28)19(30,8-27-10-23-9-24-27)15-4-2-13(21)7-16(15)22/h2-7,9-11,30H,8H2,1H3/t11-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 416.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152591140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).