3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole

C13H6ClF2N5O — CID 18361887

IUPAC3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3c4c(F)ccc(F)c4c(Cl)nn23)no1
InChIInChI=1S/C13H6ClF2N5O/c1-5-4-8(20-22-5)12-17-18-13-10-7(16)3-2-6(15)9(10)11(14)19-21(12)13/h2-4H,1H3
InChIKeyQECIDXPFFLNEMJ-UHFFFAOYSA-N
MW321.67 g/mol
LogP3.17
Rot. Bonds1

About 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole

3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole (PubChem CID 18361887) has the molecular formula C13H6ClF2N5O and a molecular weight of 321.67 g/mol. Its IUPAC name is 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole
PubChem CID18361887
Molecular FormulaC13H6ClF2N5O
Molecular Weight321.67 g/mol
Exact Mass321.02
IUPAC Name3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole
SMILESCc1cc(-c2nnc3c4c(F)ccc(F)c4c(Cl)nn23)no1
InChIInChI=1S/C13H6ClF2N5O/c1-5-4-8(20-22-5)12-17-18-13-10-7(16)3-2-6(15)9(10)11(14)19-21(12)13/h2-4H,1H3
InChIKeyQECIDXPFFLNEMJ-UHFFFAOYSA-N
XLogP3.17
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole?
The IUPAC name of 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole (CID 18361887) is 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole is Cc1cc(-c2nnc3c4c(F)ccc(F)c4c(Cl)nn23)no1.
What is the InChIKey of 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole?
The InChIKey is QECIDXPFFLNEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF2N5O/c1-5-4-8(20-22-5)12-17-18-13-10-7(16)3-2-6(15)9(10)11(14)19-21(12)13/h2-4H,1H3.
What are the key properties of 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole?
3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole has a molecular weight of 321.67 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-7,10-difluoro-[1,2,4]triazolo[3,4-a]phthalazin-3-yl)-5-methyl-1,2-oxazole is sourced from PubChem (CID 18361887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).