8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine

C13H8Cl2F2N4 — CID 82771182

IUPAC8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nc(Cl)c2nnc(-c3cc(F)c(Cl)cc3F)n2c1C
InChIInChI=1S/C13H8Cl2F2N4/c1-5-6(2)21-12(19-20-13(21)11(15)18-5)7-3-10(17)8(14)4-9(7)16/h3-4H,1-2H3
InChIKeyRFRNKENNBUMKJY-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.99
Rot. Bonds1

About 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine

8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 82771182) has the molecular formula C13H8Cl2F2N4 and a molecular weight of 329.14 g/mol. Its IUPAC name is 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID82771182
Molecular FormulaC13H8Cl2F2N4
Molecular Weight329.14 g/mol
Exact Mass328.01
IUPAC Name8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCc1nc(Cl)c2nnc(-c3cc(F)c(Cl)cc3F)n2c1C
InChIInChI=1S/C13H8Cl2F2N4/c1-5-6(2)21-12(19-20-13(21)11(15)18-5)7-3-10(17)8(14)4-9(7)16/h3-4H,1-2H3
InChIKeyRFRNKENNBUMKJY-UHFFFAOYSA-N
XLogP3.99
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine (CID 82771182) is 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine is Cc1nc(Cl)c2nnc(-c3cc(F)c(Cl)cc3F)n2c1C.
What is the InChIKey of 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is RFRNKENNBUMKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F2N4/c1-5-6(2)21-12(19-20-13(21)11(15)18-5)7-3-10(17)8(14)4-9(7)16/h3-4H,1-2H3.
What are the key properties of 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine?
8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 329.14 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(4-chloro-2,5-difluorophenyl)-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 82771182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).