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

C18H13ClN4O — CID 136738691

IUPAC2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol
SMILESCc1cc(-c2ccc3nnc(-c4ccccc4O)n3n2)ccc1Cl
InChIInChI=1S/C18H13ClN4O/c1-11-10-12(6-7-14(11)19)15-8-9-17-20-21-18(23(17)22-15)13-4-2-3-5-16(13)24/h2-10,24H,1H3
InChIKeyMJYWCKXXYQHQSX-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.13
Rot. Bonds2

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

2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol (PubChem CID 136738691) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol
PubChem CID136738691
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol
SMILESCc1cc(-c2ccc3nnc(-c4ccccc4O)n3n2)ccc1Cl
InChIInChI=1S/C18H13ClN4O/c1-11-10-12(6-7-14(11)19)15-8-9-17-20-21-18(23(17)22-15)13-4-2-3-5-16(13)24/h2-10,24H,1H3
InChIKeyMJYWCKXXYQHQSX-UHFFFAOYSA-N
XLogP4.13
TPSA63.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol (CID 136738691) is 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol is Cc1cc(-c2ccc3nnc(-c4ccccc4O)n3n2)ccc1Cl.
What is the InChIKey of 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol?
The InChIKey is MJYWCKXXYQHQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c1-11-10-12(6-7-14(11)19)15-8-9-17-20-21-18(23(17)22-15)13-4-2-3-5-16(13)24/h2-10,24H,1H3.
What are the key properties of 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol?
2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol has a molecular weight of 336.78 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]phenol is sourced from PubChem (CID 136738691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).