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

C17H14N4OS — CID 44576916

IUPAC4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCc1csc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)c1
InChIInChI=1S/C17H14N4OS/c1-11-8-15(23-10-11)14-6-7-16-18-19-17(21(16)20-14)9-12-2-4-13(22)5-3-12/h2-8,10,22H,9H2,1H3
InChIKeyQYFIQRSFZFEVOJ-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.46
Rot. Bonds3

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

4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 44576916) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID44576916
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC Name4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCc1csc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)c1
InChIInChI=1S/C17H14N4OS/c1-11-8-15(23-10-11)14-6-7-16-18-19-17(21(16)20-14)9-12-2-4-13(22)5-3-12/h2-8,10,22H,9H2,1H3
InChIKeyQYFIQRSFZFEVOJ-UHFFFAOYSA-N
XLogP3.46
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 44576916) is 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Cc1csc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)c1.
What is the InChIKey of 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is QYFIQRSFZFEVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c1-11-8-15(23-10-11)14-6-7-16-18-19-17(21(16)20-14)9-12-2-4-13(22)5-3-12/h2-8,10,22H,9H2,1H3.
What are the key properties of 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 322.39 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 44576916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).