methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate

C12H15BrN6O2 — CID 118620703

IUPACmethyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCCc2cc(Br)c(N)nn2)nn1
InChIInChI=1S/C12H15BrN6O2/c1-21-12(20)10-7-19(18-16-10)5-3-2-4-8-6-9(13)11(14)17-15-8/h6-7H,2-5H2,1H3,(H2,14,17)
InChIKeyQOULKSALERVBPN-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.22
Rot. Bonds6

About methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate

methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate (PubChem CID 118620703) has the molecular formula C12H15BrN6O2 and a molecular weight of 355.20 g/mol. Its IUPAC name is methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
PubChem CID118620703
Molecular FormulaC12H15BrN6O2
Molecular Weight355.20 g/mol
Exact Mass354.04
IUPAC Namemethyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CCCCc2cc(Br)c(N)nn2)nn1
InChIInChI=1S/C12H15BrN6O2/c1-21-12(20)10-7-19(18-16-10)5-3-2-4-8-6-9(13)11(14)17-15-8/h6-7H,2-5H2,1H3,(H2,14,17)
InChIKeyQOULKSALERVBPN-UHFFFAOYSA-N
XLogP1.22
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate
CID 144992954
ethane;methyl 1-[4-(5-methyl-7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxylate;molecular hydrogen
CID 144992953
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
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
methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
CID 144993098
ethyl 1-[4-[6-(2-oxo-3-phenylpropyl)pyridazin-3-yl]butyl]triazole-4-carboxylate
CID 157062799
methyl 1-[2-(5,6-dimethylbenzotriazol-1-yl)ethyl]triazole-4-carboxylate
CID 139267162
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate (CID 118620703) is methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate is COC(=O)c1cn(CCCCc2cc(Br)c(N)nn2)nn1.
What is the InChIKey of methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate?
The InChIKey is QOULKSALERVBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O2/c1-21-12(20)10-7-19(18-16-10)5-3-2-4-8-6-9(13)11(14)17-15-8/h6-7H,2-5H2,1H3,(H2,14,17).
What are the key properties of methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate?
methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate has a molecular weight of 355.20 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(6-amino-5-bromopyridazin-3-yl)butyl]triazole-4-carboxylate is sourced from PubChem (CID 118620703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).