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

C20H18F2N6O3 — CID 175013459

IUPAC3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one
SMILESCOc1ccc2c(=O)n(CCC(O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1
InChIInChI=1S/C20H18F2N6O3/c1-31-14-3-4-15-18(9-14)25-26-28(19(15)29)7-6-20(30,10-27-12-23-11-24-27)16-5-2-13(21)8-17(16)22/h2-5,8-9,11-12,30H,6-7,10H2,1H3
InChIKeyQBXKORVEXHWCEC-UHFFFAOYSA-N
MW428.40 g/mol
LogP1.65
Rot. Bonds7

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

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one (PubChem CID 175013459) has the molecular formula C20H18F2N6O3 and a molecular weight of 428.40 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-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-methoxy-1,2,3-benzotriazin-4-one
PubChem CID175013459
Molecular FormulaC20H18F2N6O3
Molecular Weight428.40 g/mol
Exact Mass428.14
IUPAC Name3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one
SMILESCOc1ccc2c(=O)n(CCC(O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1
InChIInChI=1S/C20H18F2N6O3/c1-31-14-3-4-15-18(9-14)25-26-28(19(15)29)7-6-20(30,10-27-12-23-11-24-27)16-5-2-13(21)8-17(16)22/h2-5,8-9,11-12,30H,6-7,10H2,1H3
InChIKeyQBXKORVEXHWCEC-UHFFFAOYSA-N
XLogP1.65
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-(2,4-difluorophenyl)-1-(6-methoxybenzotriazol-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 46702512
(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
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
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
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
2-(2,4-difluorophenyl)-1-[4-[(4-methylphenoxy)methyl]triazol-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 78322012
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
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
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

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-methoxy-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-methoxy-1,2,3-benzotriazin-4-one (CID 175013459) is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-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-methoxy-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-methoxy-1,2,3-benzotriazin-4-one is COc1ccc2c(=O)n(CCC(O)(Cn3cncn3)c3ccc(F)cc3F)nnc2c1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one?
The InChIKey is QBXKORVEXHWCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O3/c1-31-14-3-4-15-18(9-14)25-26-28(19(15)29)7-6-20(30,10-27-12-23-11-24-27)16-5-2-13(21)8-17(16)22/h2-5,8-9,11-12,30H,6-7,10H2,1H3.
What are the key properties of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one?
3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]-7-methoxy-1,2,3-benzotriazin-4-one has a molecular weight of 428.40 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxy-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 175013459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).