methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate

C15H18N6O2 — CID 144992954

IUPACmethyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1
InChIInChI=1S/C15H18N6O2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2/h7-9H,3-6H2,1-2H3,(H,16,19)
InChIKeyODDKCWQBFSDAIJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.67
Rot. Bonds6

About methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate

methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate (PubChem CID 144992954) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
PubChem CID144992954
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Namemethyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1
InChIInChI=1S/C15H18N6O2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2/h7-9H,3-6H2,1-2H3,(H,16,19)
InChIKeyODDKCWQBFSDAIJ-UHFFFAOYSA-N
XLogP1.67
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen
CID 144992953
methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
CID 118620703
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate
CID 139267162
methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
CID 144993098
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
CID 104601011
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
CID 157062799
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate (CID 144992954) is methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate is COC(=O)c1cn(CCCCc2cc3c(C)c[nH]c3nn2)nn1.
What is the InChIKey of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
The InChIKey is ODDKCWQBFSDAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-10-8-16-14-12(10)7-11(17-19-14)5-3-4-6-21-9-13(18-20-21)15(22)23-2/h7-9H,3-6H2,1-2H3,(H,16,19).
What are the key properties of methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate?
methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate has a molecular weight of 314.35 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate is sourced from PubChem (CID 144992954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).