7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one

C11H20N4O — CID 142439684

IUPAC7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
SMILESCNCc1cn(CCCCCC(C)=O)nn1
InChIInChI=1S/C11H20N4O/c1-10(16)6-4-3-5-7-15-9-11(8-12-2)13-14-15/h9,12H,3-8H2,1-2H3
InChIKeyXGTYCTIFMHVROF-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.15
Rot. Bonds8

About 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one

7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one (PubChem CID 142439684) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one.

Molecular Properties

Compound Name7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
PubChem CID142439684
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
SMILESCNCc1cn(CCCCCC(C)=O)nn1
InChIInChI=1S/C11H20N4O/c1-10(16)6-4-3-5-7-15-9-11(8-12-2)13-14-15/h9,12H,3-8H2,1-2H3
InChIKeyXGTYCTIFMHVROF-UHFFFAOYSA-N
XLogP1.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(methylaminomethyl)triazol-1-yl]propylurea
CID 156794759
N-methyl-1-[1-(3-methylsulfonylpropyl)triazol-4-yl]methanamine
CID 66216457
N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
CID 167561665
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
N-methyl-1-[1-[2-(trifluoromethoxy)ethyl]triazol-4-yl]methanamine
CID 66192704
2-[2-[4-(methylaminomethyl)triazol-1-yl]ethoxy]ethanol
CID 66215241
2-[4-(methylaminomethyl)triazol-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 66194455
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-methylacetamide
CID 66269111
N-methyl-1-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanamine
CID 62438466
N-[4-[[4-(methylaminomethyl)triazol-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 66213821

Frequently Asked Questions

What is the IUPAC name of 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one?
The IUPAC name of 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one (CID 142439684) is 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one.
What is the SMILES notation for 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one?
The canonical SMILES for 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one is CNCc1cn(CCCCCC(C)=O)nn1.
What is the InChIKey of 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one?
The InChIKey is XGTYCTIFMHVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-10(16)6-4-3-5-7-15-9-11(8-12-2)13-14-15/h9,12H,3-8H2,1-2H3.
What are the key properties of 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one?
7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one has a molecular weight of 224.31 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one is sourced from PubChem (CID 142439684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).