2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole

C15H16F3N7S — CID 17492731

IUPAC2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cs1
InChIInChI=1S/C15H16F3N7S/c1-10-19-11(9-26-10)8-23-4-6-24(7-5-23)13-3-2-12-20-21-14(15(16,17)18)25(12)22-13/h2-3,9H,4-8H2,1H3
InChIKeyXBGXCBSMTNBOIB-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.23
Rot. Bonds3

About 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 17492731) has the molecular formula C15H16F3N7S and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID17492731
Molecular FormulaC15H16F3N7S
Molecular Weight383.40 g/mol
Exact Mass383.11
IUPAC Name2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cs1
InChIInChI=1S/C15H16F3N7S/c1-10-19-11(9-26-10)8-23-4-6-24(7-5-23)13-3-2-12-20-21-14(15(16,17)18)25(12)22-13/h2-3,9H,4-8H2,1H3
InChIKeyXBGXCBSMTNBOIB-UHFFFAOYSA-N
XLogP2.23
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole (CID 17492731) is 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cs1.
What is the InChIKey of 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is XBGXCBSMTNBOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N7S/c1-10-19-11(9-26-10)8-23-4-6-24(7-5-23)13-3-2-12-20-21-14(15(16,17)18)25(12)22-13/h2-3,9H,4-8H2,1H3.
What are the key properties of 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 383.40 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 17492731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).