4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

C16H13N5OS — CID 44576917

IUPAC4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCc1cc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)sn1
InChIInChI=1S/C16H13N5OS/c1-10-8-14(23-20-10)13-6-7-15-17-18-16(21(15)19-13)9-11-2-4-12(22)5-3-11/h2-8,22H,9H2,1H3
InChIKeyRJGVKCJCLAXBPM-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.85
Rot. Bonds3

About 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol

4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (PubChem CID 44576917) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
PubChem CID44576917
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
SMILESCc1cc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)sn1
InChIInChI=1S/C16H13N5OS/c1-10-8-14(23-20-10)13-6-7-15-17-18-16(21(15)19-13)9-11-2-4-12(22)5-3-11/h2-8,22H,9H2,1H3
InChIKeyRJGVKCJCLAXBPM-UHFFFAOYSA-N
XLogP2.85
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The IUPAC name of 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol (CID 44576917) is 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The canonical SMILES for 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is Cc1cc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)sn1.
What is the InChIKey of 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
The InChIKey is RJGVKCJCLAXBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-10-8-14(23-20-10)13-6-7-15-17-18-16(21(15)19-13)9-11-2-4-12(22)5-3-11/h2-8,22H,9H2,1H3.
What are the key properties of 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol?
4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol has a molecular weight of 323.38 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-methyl-1,2-thiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol is sourced from PubChem (CID 44576917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).