6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine

C22H14F2N4 — CID 42570551

IUPAC6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESFc1cccc(-c2nnc3c4ccccc4c(Cc4ccccc4)nn23)c1F
InChIInChI=1S/C22H14F2N4/c23-18-12-6-11-17(20(18)24)22-26-25-21-16-10-5-4-9-15(16)19(27-28(21)22)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyMAFUDNUWLLFOBL-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.81
Rot. Bonds3

About 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine

6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 42570551) has the molecular formula C22H14F2N4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID42570551
Molecular FormulaC22H14F2N4
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESFc1cccc(-c2nnc3c4ccccc4c(Cc4ccccc4)nn23)c1F
InChIInChI=1S/C22H14F2N4/c23-18-12-6-11-17(20(18)24)22-26-25-21-16-10-5-4-9-15(16)19(27-28(21)22)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyMAFUDNUWLLFOBL-UHFFFAOYSA-N
XLogP4.81
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine (CID 42570551) is 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine is Fc1cccc(-c2nnc3c4ccccc4c(Cc4ccccc4)nn23)c1F.
What is the InChIKey of 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is MAFUDNUWLLFOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N4/c23-18-12-6-11-17(20(18)24)22-26-25-21-16-10-5-4-9-15(16)19(27-28(21)22)13-14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine?
6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 372.38 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2,3-difluorophenyl)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 42570551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).