4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

C20H17N5O2 — CID 44576884

IUPAC4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1
InChIInChI=1S/C20H17N5O2/c1-21-20(27)15-6-4-14(5-7-15)17-10-11-18-22-23-19(25(18)24-17)12-13-2-8-16(26)9-3-13/h2-11,26H,12H2,1H3,(H,21,27)
InChIKeyRLSBXOCXRAXJST-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.45
Rot. Bonds4

About 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide

4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (PubChem CID 44576884) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
PubChem CID44576884
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1
InChIInChI=1S/C20H17N5O2/c1-21-20(27)15-6-4-14(5-7-15)17-10-11-18-22-23-19(25(18)24-17)12-13-2-8-16(26)9-3-13/h2-11,26H,12H2,1H3,(H,21,27)
InChIKeyRLSBXOCXRAXJST-UHFFFAOYSA-N
XLogP2.45
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The IUPAC name of 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (CID 44576884) is 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1.
What is the InChIKey of 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The InChIKey is RLSBXOCXRAXJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-21-20(27)15-6-4-14(5-7-15)17-10-11-18-22-23-19(25(18)24-17)12-13-2-8-16(26)9-3-13/h2-11,26H,12H2,1H3,(H,21,27).
What are the key properties of 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide has a molecular weight of 359.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 44576884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).