ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate

C22H25N5O3 — CID 157062799

IUPACethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCc2ccc(CC(=O)Cc3ccccc3)nn2)nn1
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)21-16-27(26-25-21)13-7-6-10-18-11-12-19(24-23-18)15-20(28)14-17-8-4-3-5-9-17/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3
InChIKeyXGDKWNCGKRAHIG-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.62
Rot. Bonds11

About ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate

ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate (PubChem CID 157062799) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
PubChem CID157062799
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nameethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CCCCc2ccc(CC(=O)Cc3ccccc3)nn2)nn1
InChIInChI=1S/C22H25N5O3/c1-2-30-22(29)21-16-27(26-25-21)13-7-6-10-18-11-12-19(24-23-18)15-20(28)14-17-8-4-3-5-9-17/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3
InChIKeyXGDKWNCGKRAHIG-UHFFFAOYSA-N
XLogP2.62
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 1-benzyltriazole-4-carboxylate
CID 132517584
ethyl 1-[[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]triazole-4-carboxylate
CID 172906615
[2-(diethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516472
ethyl 1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 849724
1-[1-(2-aminoethyl)triazol-4-yl]-2-phenylethanone
CID 116583008
2-oxopropyl 1-benzyltriazole-4-carboxylate
CID 55640927
methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
CID 118620703
ethyl 1-(2-sulfinooxyethyl)triazole-4-carboxylate
CID 139211404
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
CID 144992954
N-[2-oxo-1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
CID 158114269

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate (CID 157062799) is ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate is CCOC(=O)c1cn(CCCCc2ccc(CC(=O)Cc3ccccc3)nn2)nn1.
What is the InChIKey of ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate?
The InChIKey is XGDKWNCGKRAHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-2-30-22(29)21-16-27(26-25-21)13-7-6-10-18-11-12-19(24-23-18)15-20(28)14-17-8-4-3-5-9-17/h3-5,8-9,11-12,16H,2,6-7,10,13-15H2,1H3.
What are the key properties of ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate?
ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate is sourced from PubChem (CID 157062799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).