4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

C16H12N4OS — CID 44576915

IUPAC4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(-c4ccsc4)nn23)cc1
InChIInChI=1S/C16H12N4OS/c21-13-3-1-11(2-4-13)9-16-18-17-15-6-5-14(19-20(15)16)12-7-8-22-10-12/h1-8,10,21H,9H2
InChIKeyLRCUPNMGFPJMTL-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.15
Rot. Bonds3

About 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol

4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol (PubChem CID 44576915) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
PubChem CID44576915
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(-c4ccsc4)nn23)cc1
InChIInChI=1S/C16H12N4OS/c21-13-3-1-11(2-4-13)9-16-18-17-15-6-5-14(19-20(15)16)12-7-8-22-10-12/h1-8,10,21H,9H2
InChIKeyLRCUPNMGFPJMTL-UHFFFAOYSA-N
XLogP3.15
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol?
The IUPAC name of 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol (CID 44576915) is 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol.
What is the SMILES notation for 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol?
The canonical SMILES for 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol is Oc1ccc(Cc2nnc3ccc(-c4ccsc4)nn23)cc1.
What is the InChIKey of 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol?
The InChIKey is LRCUPNMGFPJMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c21-13-3-1-11(2-4-13)9-16-18-17-15-6-5-14(19-20(15)16)12-7-8-22-10-12/h1-8,10,21H,9H2.
What are the key properties of 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol?
4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol has a molecular weight of 308.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenol is sourced from PubChem (CID 44576915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).