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

C12H19F3N4 — CID 166789296

IUPAC7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4/c1-2-3-4-5-6-18-7-8-19-10(9-18)16-17-11(19)12(13,14)15/h2-9H2,1H3
InChIKeyXMJGTTNVUKDBBM-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.69
Rot. Bonds5

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

7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 166789296) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID166789296
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCCCCN1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C12H19F3N4/c1-2-3-4-5-6-18-7-8-19-10(9-18)16-17-11(19)12(13,14)15/h2-9H2,1H3
InChIKeyXMJGTTNVUKDBBM-UHFFFAOYSA-N
XLogP2.69
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 166789296) is 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CCCCCCN1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is XMJGTTNVUKDBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-2-3-4-5-6-18-7-8-19-10(9-18)16-17-11(19)12(13,14)15/h2-9H2,1H3.
What are the key properties of 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 276.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 166789296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).