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

C15H18N6S — CID 53189623

IUPAC7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccsc1CN1CCN(c2cnn3cnnc3c2)CC1
InChIInChI=1S/C15H18N6S/c1-12-2-7-22-14(12)10-19-3-5-20(6-4-19)13-8-15-18-16-11-21(15)17-9-13/h2,7-9,11H,3-6,10H2,1H3
InChIKeyFXCPIXHGOICKAN-UHFFFAOYSA-N
MW314.42 g/mol
LogP1.82
Rot. Bonds3

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

7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 53189623) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID53189623
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccsc1CN1CCN(c2cnn3cnnc3c2)CC1
InChIInChI=1S/C15H18N6S/c1-12-2-7-22-14(12)10-19-3-5-20(6-4-19)13-8-15-18-16-11-21(15)17-9-13/h2,7-9,11H,3-6,10H2,1H3
InChIKeyFXCPIXHGOICKAN-UHFFFAOYSA-N
XLogP1.82
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 53189623) is 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccsc1CN1CCN(c2cnn3cnnc3c2)CC1.
What is the InChIKey of 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FXCPIXHGOICKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-12-2-7-22-14(12)10-19-3-5-20(6-4-19)13-8-15-18-16-11-21(15)17-9-13/h2,7-9,11H,3-6,10H2,1H3.
What are the key properties of 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 314.42 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 53189623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).