7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C10H15F3N4O2S — CID 91956798

IUPAC7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCS(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H15F3N4O2S/c1-2-3-6-20(18,19)16-4-5-17-8(7-16)14-15-9(17)10(11,12)13/h2-7H2,1H3
InChIKeyOSXVAKRLGNGIHK-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.24
Rot. Bonds4

About 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 91956798) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID91956798
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCS(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C10H15F3N4O2S/c1-2-3-6-20(18,19)16-4-5-17-8(7-16)14-15-9(17)10(11,12)13/h2-7H2,1H3
InChIKeyOSXVAKRLGNGIHK-UHFFFAOYSA-N
XLogP1.24
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 91956798) is 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CCCCS(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is OSXVAKRLGNGIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-2-3-6-20(18,19)16-4-5-17-8(7-16)14-15-9(17)10(11,12)13/h2-7H2,1H3.
What are the key properties of 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 312.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 91956798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).