(2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide

C22H21N5O2 — CID 99757799

IUPAC(2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)[C@@H](C)c4ccccc4)n3n2)cc1
InChIInChI=1S/C22H21N5O2/c1-15(16-6-4-3-5-7-16)22(28)23-14-21-25-24-20-13-12-19(26-27(20)21)17-8-10-18(29-2)11-9-17/h3-13,15H,14H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyBFTKRJJCJLLCAD-HNNXBMFYSA-N
MW387.44 g/mol
LogP3.22
Rot. Bonds6

About (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide

(2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide (PubChem CID 99757799) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide
PubChem CID99757799
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name(2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide
SMILESCOc1ccc(-c2ccc3nnc(CNC(=O)[C@@H](C)c4ccccc4)n3n2)cc1
InChIInChI=1S/C22H21N5O2/c1-15(16-6-4-3-5-7-16)22(28)23-14-21-25-24-20-13-12-19(26-27(20)21)17-8-10-18(29-2)11-9-17/h3-13,15H,14H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyBFTKRJJCJLLCAD-HNNXBMFYSA-N
XLogP3.22
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-phenoxy-N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]propanamide
CID 99757783
N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenoxyacetamide
CID 91893499
2-methoxy-N-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]benzamide
CID 91893525
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylpropanamide
CID 53049075
N-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-2,2-diphenylacetamide
CID 99792576
3-ethyl-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 50905756
N-[4-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methylamino]phenyl]acetamide
CID 59338939
(2R)-N-[2-[3-(4-methoxyphenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-2-phenylpropanamide
CID 92582699
N-[(3-methoxyphenyl)methyl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine-3-carboxamide
CID 50831321
N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531235
N-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-1H-indole-2-carboxamide
CID 91893399

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide (CID 99757799) is (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide is COc1ccc(-c2ccc3nnc(CNC(=O)[C@@H](C)c4ccccc4)n3n2)cc1.
What is the InChIKey of (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide?
The InChIKey is BFTKRJJCJLLCAD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-15(16-6-4-3-5-7-16)22(28)23-14-21-25-24-20-13-12-19(26-27(20)21)17-8-10-18(29-2)11-9-17/h3-13,15H,14H2,1-2H3,(H,23,28)/t15-/m0/s1.
What are the key properties of (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide?
(2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide has a molecular weight of 387.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-phenylpropanamide is sourced from PubChem (CID 99757799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).