8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C12H13F3N4S2 — CID 23380615

IUPAC8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC=CCSCCCSc1nccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C12H13F3N4S2/c1-2-6-20-7-3-8-21-10-9-17-18-11(12(13,14)15)19(9)5-4-16-10/h2,4-5H,1,3,6-8H2
InChIKeyWFRSEQREZVLWLP-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.54
Rot. Bonds7

About 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 23380615) has the molecular formula C12H13F3N4S2 and a molecular weight of 334.39 g/mol. Its IUPAC name is 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID23380615
Molecular FormulaC12H13F3N4S2
Molecular Weight334.39 g/mol
Exact Mass334.05
IUPAC Name8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILESC=CCSCCCSc1nccn2c(C(F)(F)F)nnc12
InChIInChI=1S/C12H13F3N4S2/c1-2-6-20-7-3-8-21-10-9-17-18-11(12(13,14)15)19(9)5-4-16-10/h2,4-5H,1,3,6-8H2
InChIKeyWFRSEQREZVLWLP-UHFFFAOYSA-N
XLogP3.54
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-Prop-2-enylsulfanyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380616
5-Isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380629
5-Methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380630
6-Methyl-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380634
8-(2-Methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 23380639
2,4-Bis(methylthio)imidazo[2,1-f][1,2,4]triazine
CID 10680057
8-(Cyclopropylmethylsulfanyl)-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 9882398
8-Cyclopentylsulfanyl-5-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
CID 9926422
8-(3-Fluoropropylsulfanyl)imidazo[1,2-a]pyrazine
CID 99839233
8-Methylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazine
CID 325679
3-Methyl-8-(methylsulfanyl)[1,2,4]triazolo[4,3-a]pyrazine
CID 325683
8-Propylsulfanyltetrazolo[1,5-a]pyrazine
CID 85967013

Frequently Asked Questions

What is the IUPAC name of 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 23380615) is 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is C=CCSCCCSc1nccn2c(C(F)(F)F)nnc12.
What is the InChIKey of 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is WFRSEQREZVLWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S2/c1-2-6-20-7-3-8-21-10-9-17-18-11(12(13,14)15)19(9)5-4-16-10/h2,4-5H,1,3,6-8H2.
What are the key properties of 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 334.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-prop-2-enylsulfanylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 23380615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).