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

C20H16FN5O2 — CID 44576885

IUPAC2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1F
InChIInChI=1S/C20H16FN5O2/c1-22-20(28)15-7-4-13(11-16(15)21)17-8-9-18-23-24-19(26(18)25-17)10-12-2-5-14(27)6-3-12/h2-9,11,27H,10H2,1H3,(H,22,28)
InChIKeyJVXCIXCMMVMPGG-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.59
Rot. Bonds4

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

2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (PubChem CID 44576885) has the molecular formula C20H16FN5O2 and a molecular weight of 377.38 g/mol. Its IUPAC name is 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
PubChem CID44576885
Molecular FormulaC20H16FN5O2
Molecular Weight377.38 g/mol
Exact Mass377.13
IUPAC Name2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3nnc(Cc4ccc(O)cc4)n3n2)cc1F
InChIInChI=1S/C20H16FN5O2/c1-22-20(28)15-7-4-13(11-16(15)21)17-8-9-18-23-24-19(26(18)25-17)10-12-2-5-14(27)6-3-12/h2-9,11,27H,10H2,1H3,(H,22,28)
InChIKeyJVXCIXCMMVMPGG-UHFFFAOYSA-N
XLogP2.59
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-chloro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
CID 44576886
5-[[6-(3-hydroxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 57400211
4-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]phenol
CID 57691336
3-[3-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-1-yl]-N-(4-phenylbutyl)benzamide
CID 141473872
Desmethyl-DPA-713
CID 135948779
4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide
CID 44576884
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methyl-1,6-diphenylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 162649286
N-[6-(4-hydroxy-3,5-dimethylphenyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]Benzamide
CID 150040152
US11512087, Example 25
CID 134448420
2-(3-Fluorophenyl)-N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}acetamide
CID 91920011
3-Fluoro-4-methoxy-N-{[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}benzamide
CID 91893490
2,5-Difluoro-N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}benzamide
CID 91893553

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide (CID 44576885) is 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-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)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
The InChIKey is JVXCIXCMMVMPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2/c1-22-20(28)15-7-4-13(11-16(15)21)17-8-9-18-23-24-19(26(18)25-17)10-12-2-5-14(27)6-3-12/h2-9,11,27H,10H2,1H3,(H,22,28).
What are the key properties of 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide?
2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide has a molecular weight of 377.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[(4-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 44576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).