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

C9H13F3N4O2S — CID 64585368

IUPAC7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)S(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4O2S/c1-6(2)19(17,18)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyYJJKXRFFMSYYQJ-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.85
Rot. Bonds2

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

7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 64585368) has the molecular formula C9H13F3N4O2S and a molecular weight of 298.29 g/mol. Its IUPAC name is 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID64585368
Molecular FormulaC9H13F3N4O2S
Molecular Weight298.29 g/mol
Exact Mass298.07
IUPAC Name7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)S(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H13F3N4O2S/c1-6(2)19(17,18)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyYJJKXRFFMSYYQJ-UHFFFAOYSA-N
XLogP0.85
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 64585368) is 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)S(=O)(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is YJJKXRFFMSYYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2S/c1-6(2)19(17,18)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 298.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylsulfonyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 64585368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).