N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C14H20F3N5 — CID 24812050

IUPACN-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCC(CC)Nc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C14H20F3N5/c1-3-5-6-7-10(4-2)20-12-8-11(14(15,16)17)21-13-18-9-19-22(12)13/h8-10,20H,3-7H2,1-2H3
InChIKeyQFYOCDONAVKECZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.91
Rot. Bonds7

About N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 24812050) has the molecular formula C14H20F3N5 and a molecular weight of 315.34 g/mol. Its IUPAC name is N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID24812050
Molecular FormulaC14H20F3N5
Molecular Weight315.34 g/mol
Exact Mass315.17
IUPAC NameN-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCCC(CC)Nc1cc(C(F)(F)F)nc2ncnn12
InChIInChI=1S/C14H20F3N5/c1-3-5-6-7-10(4-2)20-12-8-11(14(15,16)17)21-13-18-9-19-22(12)13/h8-10,20H,3-7H2,1-2H3
InChIKeyQFYOCDONAVKECZ-UHFFFAOYSA-N
XLogP3.91
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 24812050) is N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCCCC(CC)Nc1cc(C(F)(F)F)nc2ncnn12.
What is the InChIKey of N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QFYOCDONAVKECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5/c1-3-5-6-7-10(4-2)20-12-8-11(14(15,16)17)21-13-18-9-19-22(12)13/h8-10,20H,3-7H2,1-2H3.
What are the key properties of N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 315.34 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-3-yl-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 24812050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).