6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C14H19F3N4 — CID 123796277

IUPAC6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCCCCc1cn2ncnc2nc1C(F)(F)F
InChIInChI=1S/C14H19F3N4/c1-2-3-4-5-6-7-8-11-9-21-13(18-10-19-21)20-12(11)14(15,16)17/h9-10H,2-8H2,1H3
InChIKeyJNHSOHSPJLKIPW-UHFFFAOYSA-N
MW300.33 g/mol
LogP4.05
Rot. Bonds7

About 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 123796277) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID123796277
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCCCCCCCc1cn2ncnc2nc1C(F)(F)F
InChIInChI=1S/C14H19F3N4/c1-2-3-4-5-6-7-8-11-9-21-13(18-10-19-21)20-12(11)14(15,16)17/h9-10H,2-8H2,1H3
InChIKeyJNHSOHSPJLKIPW-UHFFFAOYSA-N
XLogP4.05
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 54.05
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 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 123796277) is 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCCCCCCCc1cn2ncnc2nc1C(F)(F)F.
What is the InChIKey of 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JNHSOHSPJLKIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c1-2-3-4-5-6-7-8-11-9-21-13(18-10-19-21)20-12(11)14(15,16)17/h9-10H,2-8H2,1H3.
What are the key properties of 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 300.33 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octyl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 123796277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).