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

C9H9F3N6O2S — CID 64577386

IUPAC7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(c1cnc[nH]1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H9F3N6O2S/c10-9(11,12)8-16-15-6-4-17(1-2-18(6)8)21(19,20)7-3-13-5-14-7/h3,5H,1-2,4H2,(H,13,14)
InChIKeyBIAAIIBKXPVNLM-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.22
Rot. Bonds2

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

7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 64577386) has the molecular formula C9H9F3N6O2S and a molecular weight of 322.27 g/mol. Its IUPAC name is 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID64577386
Molecular FormulaC9H9F3N6O2S
Molecular Weight322.27 g/mol
Exact Mass322.05
IUPAC Name7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESO=S(=O)(c1cnc[nH]1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C9H9F3N6O2S/c10-9(11,12)8-16-15-6-4-17(1-2-18(6)8)21(19,20)7-3-13-5-14-7/h3,5H,1-2,4H2,(H,13,14)
InChIKeyBIAAIIBKXPVNLM-UHFFFAOYSA-N
XLogP0.22
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 64577386) is 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is O=S(=O)(c1cnc[nH]1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is BIAAIIBKXPVNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N6O2S/c10-9(11,12)8-16-15-6-4-17(1-2-18(6)8)21(19,20)7-3-13-5-14-7/h3,5H,1-2,4H2,(H,13,14).
What are the key properties of 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 322.27 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1H-imidazol-5-ylsulfonyl)-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 64577386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).