N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C17H16F3N5 — CID 133394890

IUPACN-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESC=CCCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1
InChIInChI=1S/C17H16F3N5/c1-2-3-9-13(12-7-5-4-6-8-12)21-14-10-11-15-22-23-16(17(18,19)20)25(15)24-14/h2,4-8,10-11,13H,1,3,9H2,(H,21,24)
InChIKeyHLSPOOZNJOIXND-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.26
Rot. Bonds6

About N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 133394890) has the molecular formula C17H16F3N5 and a molecular weight of 347.34 g/mol. Its IUPAC name is N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID133394890
Molecular FormulaC17H16F3N5
Molecular Weight347.34 g/mol
Exact Mass347.14
IUPAC NameN-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESC=CCCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1
InChIInChI=1S/C17H16F3N5/c1-2-3-9-13(12-7-5-4-6-8-12)21-14-10-11-15-22-23-16(17(18,19)20)25(15)24-14/h2,4-8,10-11,13H,1,3,9H2,(H,21,24)
InChIKeyHLSPOOZNJOIXND-UHFFFAOYSA-N
XLogP4.26
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 133394890) is N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is C=CCCC(Nc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1.
What is the InChIKey of N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is HLSPOOZNJOIXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5/c1-2-3-9-13(12-7-5-4-6-8-12)21-14-10-11-15-22-23-16(17(18,19)20)25(15)24-14/h2,4-8,10-11,13H,1,3,9H2,(H,21,24).
What are the key properties of N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 347.34 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylpent-4-enyl)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 133394890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).