3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine

C13H18F2N4 — CID 139314193

IUPAC3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCC(CCC(F)F)c1nnc2c(C)nccn12
InChIInChI=1S/C13H18F2N4/c1-3-4-10(5-6-11(14)15)13-18-17-12-9(2)16-7-8-19(12)13/h7-8,10-11H,3-6H2,1-2H3
InChIKeyRLSFCAXPHOGSJX-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.36
Rot. Bonds6

About 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine

3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 139314193) has the molecular formula C13H18F2N4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID139314193
Molecular FormulaC13H18F2N4
Molecular Weight268.31 g/mol
Exact Mass268.15
IUPAC Name3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCC(CCC(F)F)c1nnc2c(C)nccn12
InChIInChI=1S/C13H18F2N4/c1-3-4-10(5-6-11(14)15)13-18-17-12-9(2)16-7-8-19(12)13/h7-8,10-11H,3-6H2,1-2H3
InChIKeyRLSFCAXPHOGSJX-UHFFFAOYSA-N
XLogP3.36
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine (CID 139314193) is 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine is CCCC(CCC(F)F)c1nnc2c(C)nccn12.
What is the InChIKey of 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is RLSFCAXPHOGSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4/c1-3-4-10(5-6-11(14)15)13-18-17-12-9(2)16-7-8-19(12)13/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine?
3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 268.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroheptan-4-yl)-8-methyl-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 139314193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).