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

C20H16ClN5O — CID 91893500

IUPAC4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESCc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(Cl)cc4)n3n2)cc1
InChIInChI=1S/C20H16ClN5O/c1-13-2-4-14(5-3-13)17-10-11-18-23-24-19(26(18)25-17)12-22-20(27)15-6-8-16(21)9-7-15/h2-11H,12H2,1H3,(H,22,27)
InChIKeyTYHCKSVAHJXCDS-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.68
Rot. Bonds4

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

4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (PubChem CID 91893500) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
PubChem CID91893500
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
SMILESCc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(Cl)cc4)n3n2)cc1
InChIInChI=1S/C20H16ClN5O/c1-13-2-4-14(5-3-13)17-10-11-18-23-24-19(26(18)25-17)12-22-20(27)15-6-8-16(21)9-7-15/h2-11H,12H2,1H3,(H,22,27)
InChIKeyTYHCKSVAHJXCDS-UHFFFAOYSA-N
XLogP3.68
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide (CID 91893500) is 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is Cc1ccc(-c2ccc3nnc(CNC(=O)c4ccc(Cl)cc4)n3n2)cc1.
What is the InChIKey of 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
The InChIKey is TYHCKSVAHJXCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c1-13-2-4-14(5-3-13)17-10-11-18-23-24-19(26(18)25-17)12-22-20(27)15-6-8-16(21)9-7-15/h2-11H,12H2,1H3,(H,22,27).
What are the key properties of 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide?
4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide has a molecular weight of 377.84 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide is sourced from PubChem (CID 91893500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).