2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride

C14H17FN4O2S — CID 138989398

IUPAC2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCN1CCn2c(Cc3ccccc3)nnc2C1
InChIInChI=1S/C14H17FN4O2S/c15-22(20,21)9-8-18-6-7-19-13(16-17-14(19)11-18)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyKHLKRBODPMZHPM-UHFFFAOYSA-N
MW324.38 g/mol
LogP0.98
Rot. Bonds5

About 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride

2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride (PubChem CID 138989398) has the molecular formula C14H17FN4O2S and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride
PubChem CID138989398
Molecular FormulaC14H17FN4O2S
Molecular Weight324.38 g/mol
Exact Mass324.11
IUPAC Name2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride
SMILESO=S(=O)(F)CCN1CCn2c(Cc3ccccc3)nnc2C1
InChIInChI=1S/C14H17FN4O2S/c15-22(20,21)9-8-18-6-7-19-13(16-17-14(19)11-18)10-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyKHLKRBODPMZHPM-UHFFFAOYSA-N
XLogP0.98
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride?
The IUPAC name of 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride (CID 138989398) is 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride.
What is the SMILES notation for 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride?
The canonical SMILES for 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride is O=S(=O)(F)CCN1CCn2c(Cc3ccccc3)nnc2C1.
What is the InChIKey of 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride?
The InChIKey is KHLKRBODPMZHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S/c15-22(20,21)9-8-18-6-7-19-13(16-17-14(19)11-18)10-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride?
2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride has a molecular weight of 324.38 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanesulfonyl fluoride is sourced from PubChem (CID 138989398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).