5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

C11H10F3N5S — CID 23380629

IUPAC5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILES[C-]#[N+]c1cnc(SCC(C)C)c2nnc(C(F)(F)F)n12
InChIInChI=1S/C11H10F3N5S/c1-6(2)5-20-9-8-17-18-10(11(12,13)14)19(8)7(15-3)4-16-9/h4,6H,5H2,1-2H3
InChIKeyBBIHCNJDNVKHEZ-UHFFFAOYSA-N
MW301.30 g/mol
LogP3.44
Rot. Bonds3

About 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine

5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 23380629) has the molecular formula C11H10F3N5S and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID23380629
Molecular FormulaC11H10F3N5S
Molecular Weight301.30 g/mol
Exact Mass301.06
IUPAC Name5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine
SMILES[C-]#[N+]c1cnc(SCC(C)C)c2nnc(C(F)(F)F)n12
InChIInChI=1S/C11H10F3N5S/c1-6(2)5-20-9-8-17-18-10(11(12,13)14)19(8)7(15-3)4-16-9/h4,6H,5H2,1-2H3
InChIKeyBBIHCNJDNVKHEZ-UHFFFAOYSA-N
XLogP3.44
TPSA47.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine (CID 23380629) is 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is [C-]#[N+]c1cnc(SCC(C)C)c2nnc(C(F)(F)F)n12.
What is the InChIKey of 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is BBIHCNJDNVKHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5S/c1-6(2)5-20-9-8-17-18-10(11(12,13)14)19(8)7(15-3)4-16-9/h4,6H,5H2,1-2H3.
What are the key properties of 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine?
5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 301.30 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-8-(2-methylpropylsulfanyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 23380629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).