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

C15H12N6OS — CID 143479785

IUPAC4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(Sc4ncc[nH]4)nn23)cc1
InChIInChI=1S/C15H12N6OS/c22-11-3-1-10(2-4-11)9-13-19-18-12-5-6-14(20-21(12)13)23-15-16-7-8-17-15/h1-8,22H,9H2,(H,16,17)
InChIKeyDBSCPQPWCCWIQG-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.30
Rot. Bonds4

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

4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 143479785) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID143479785
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESOc1ccc(Cc2nnc3ccc(Sc4ncc[nH]4)nn23)cc1
InChIInChI=1S/C15H12N6OS/c22-11-3-1-10(2-4-11)9-13-19-18-12-5-6-14(20-21(12)13)23-15-16-7-8-17-15/h1-8,22H,9H2,(H,16,17)
InChIKeyDBSCPQPWCCWIQG-UHFFFAOYSA-N
XLogP2.30
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol with MolForge

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Related Compounds

4-[[6-[[(2R)-1-hydroxypropan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339195
4-[[6-[(6-methylpyridazin-3-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 143479687
4-[[6-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339217
4-[[6-(5-chloro-2-methylanilino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339030
4-[[6-(cyclohexylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59338866
4-([1,2,4]triazolo[4,3-b][1,2,4]triazin-3-ylmethyl)phenol
CID 11310709
4-[[6-[[(2S)-2-phenylcyclopropyl]amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 143479741
4-[[6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 59339020
3-benzyl-6-cyclopropylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine;ethane
CID 91162969
4-[[6-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 143479680
3-[[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-N-methylbenzamide
CID 59339287
[4-(1H-imidazol-2-ylsulfanyl)phenyl]methanol
CID 107783417

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 143479785) is 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Oc1ccc(Cc2nnc3ccc(Sc4ncc[nH]4)nn23)cc1.
What is the InChIKey of 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is DBSCPQPWCCWIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6OS/c22-11-3-1-10(2-4-11)9-13-19-18-12-5-6-14(20-21(12)13)23-15-16-7-8-17-15/h1-8,22H,9H2,(H,16,17).
What are the key properties of 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 324.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1H-imidazol-2-ylsulfanyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 143479785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).