7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H17F3N6 — CID 53189612

IUPAC7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1ccc(CN2CCN(c3cnn4cnnc4c3)CC2)cc1
InChIInChI=1S/C17H17F3N6/c18-17(19,20)14-3-1-13(2-4-14)11-24-5-7-25(8-6-24)15-9-16-23-21-12-26(16)22-10-15/h1-4,9-10,12H,5-8,11H2
InChIKeyPWYUSSYTHISQHE-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.47
Rot. Bonds3

About 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189612) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189612
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1ccc(CN2CCN(c3cnn4cnnc4c3)CC2)cc1
InChIInChI=1S/C17H17F3N6/c18-17(19,20)14-3-1-13(2-4-14)11-24-5-7-25(8-6-24)15-9-16-23-21-12-26(16)22-10-15/h1-4,9-10,12H,5-8,11H2
InChIKeyPWYUSSYTHISQHE-UHFFFAOYSA-N
XLogP2.47
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189612) is 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1ccc(CN2CCN(c3cnn4cnnc4c3)CC2)cc1.
What is the InChIKey of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PWYUSSYTHISQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6/c18-17(19,20)14-3-1-13(2-4-14)11-24-5-7-25(8-6-24)15-9-16-23-21-12-26(16)22-10-15/h1-4,9-10,12H,5-8,11H2.
What are the key properties of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 362.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).