3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C17H20N6S — CID 53189708

IUPAC3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1csc(CN2CCN(c3cnn4c(C5CC5)nnc4c3)CC2)c1
InChIInChI=1S/C17H20N6S/c1-2-15(24-9-1)12-21-5-7-22(8-6-21)14-10-16-19-20-17(13-3-4-13)23(16)18-11-14/h1-2,9-11,13H,3-8,12H2
InChIKeyFOHBJDRBCFGHHD-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.39
Rot. Bonds4

About 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189708) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189708
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESc1csc(CN2CCN(c3cnn4c(C5CC5)nnc4c3)CC2)c1
InChIInChI=1S/C17H20N6S/c1-2-15(24-9-1)12-21-5-7-22(8-6-21)14-10-16-19-20-17(13-3-4-13)23(16)18-11-14/h1-2,9-11,13H,3-8,12H2
InChIKeyFOHBJDRBCFGHHD-UHFFFAOYSA-N
XLogP2.39
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189708) is 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is c1csc(CN2CCN(c3cnn4c(C5CC5)nnc4c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FOHBJDRBCFGHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-2-15(24-9-1)12-21-5-7-22(8-6-21)14-10-16-19-20-17(13-3-4-13)23(16)18-11-14/h1-2,9-11,13H,3-8,12H2.
What are the key properties of 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 340.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-7-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).