2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one

C15H28N4O — CID 158277877

IUPAC2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
SMILESCC(C)NCCc1cn(CCCCC(=O)C(C)C)nn1
InChIInChI=1S/C15H28N4O/c1-12(2)15(20)7-5-6-10-19-11-14(17-18-19)8-9-16-13(3)4/h11-13,16H,5-10H2,1-4H3
InChIKeyNGOAMLCWHHKCRI-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.21
Rot. Bonds10

About 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one

2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one (PubChem CID 158277877) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
PubChem CID158277877
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
SMILESCC(C)NCCc1cn(CCCCC(=O)C(C)C)nn1
InChIInChI=1S/C15H28N4O/c1-12(2)15(20)7-5-6-10-19-11-14(17-18-19)8-9-16-13(3)4/h11-13,16H,5-10H2,1-4H3
InChIKeyNGOAMLCWHHKCRI-UHFFFAOYSA-N
XLogP2.21
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.21
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-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one
CID 167379866
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
3-[4-(2,2-dimethylpropyl)triazol-1-yl]-N-propan-2-ylpropan-1-amine
CID 166933487
4-methyl-1-[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]pentan-3-one
CID 167447960
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
5-[1-(3-methylbutyl)triazol-4-yl]pentanoic acid
CID 104538635
ethane;N-[5-[2-(6-methylheptoxy)ethoxy]pentyl]acetamide;N-[3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]formamide
CID 155739514
1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one
CID 138737600
2,5-dimethylhexane;2,8-dimethylnonan-3-one;1-[2-(3-methylbutoxy)ethyl]-4-(4-methylpentyl)triazole;3-methyl-1-(3-methylbutoxy)butane;2-methyl-7-(3-methylbutoxy)heptan-3-one;3-methyl-1-(4-methylpentoxy)butan-2-one;3-methyl-1-[2-[4-(4-methylpentyl)triazol-1-yl]ethoxy]butan-2-one
CID 165086970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one?
The IUPAC name of 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one (CID 158277877) is 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one.
What is the SMILES notation for 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one?
The canonical SMILES for 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one is CC(C)NCCc1cn(CCCCC(=O)C(C)C)nn1.
What is the InChIKey of 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one?
The InChIKey is NGOAMLCWHHKCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-12(2)15(20)7-5-6-10-19-11-14(17-18-19)8-9-16-13(3)4/h11-13,16H,5-10H2,1-4H3.
What are the key properties of 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one?
2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one has a molecular weight of 280.42 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one is sourced from PubChem (CID 158277877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).