6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine

C20H15F2N5O — CID 24831094

IUPAC6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESCOc1ccc(C2(c3nnc4ncc(-c5ccc(F)cc5F)nn34)CC2)cc1
InChIInChI=1S/C20H15F2N5O/c1-28-14-5-2-12(3-6-14)20(8-9-20)18-24-25-19-23-11-17(26-27(18)19)15-7-4-13(21)10-16(15)22/h2-7,10-11H,8-9H2,1H3
InChIKeyYENBWGPQDWUPGQ-UHFFFAOYSA-N
MW379.37 g/mol
LogP3.55
Rot. Bonds4

About 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine

6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine (PubChem CID 24831094) has the molecular formula C20H15F2N5O and a molecular weight of 379.37 g/mol. Its IUPAC name is 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
PubChem CID24831094
Molecular FormulaC20H15F2N5O
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine
SMILESCOc1ccc(C2(c3nnc4ncc(-c5ccc(F)cc5F)nn34)CC2)cc1
InChIInChI=1S/C20H15F2N5O/c1-28-14-5-2-12(3-6-14)20(8-9-20)18-24-25-19-23-11-17(26-27(18)19)15-7-4-13(21)10-16(15)22/h2-7,10-11H,8-9H2,1H3
InChIKeyYENBWGPQDWUPGQ-UHFFFAOYSA-N
XLogP3.55
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The IUPAC name of 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine (CID 24831094) is 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine.
What is the SMILES notation for 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The canonical SMILES for 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine is COc1ccc(C2(c3nnc4ncc(-c5ccc(F)cc5F)nn34)CC2)cc1.
What is the InChIKey of 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
The InChIKey is YENBWGPQDWUPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O/c1-28-14-5-2-12(3-6-14)20(8-9-20)18-24-25-19-23-11-17(26-27(18)19)15-7-4-13(21)10-16(15)22/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine?
6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine has a molecular weight of 379.37 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenyl)-3-[1-(4-methoxyphenyl)cyclopropyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazine is sourced from PubChem (CID 24831094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).