6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one

C11H20N4O — CID 114692036

IUPAC6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one
SMILESCC(N)CCCC(C)C(=O)c1cnnn1C
InChIInChI=1S/C11H20N4O/c1-8(5-4-6-9(2)12)11(16)10-7-13-14-15(10)3/h7-9H,4-6,12H2,1-3H3
InChIKeyYWWJCMGDADYRAZ-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.15
Rot. Bonds6

About 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one

6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one (PubChem CID 114692036) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one.

Molecular Properties

Compound Name6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one
PubChem CID114692036
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one
SMILESCC(N)CCCC(C)C(=O)c1cnnn1C
InChIInChI=1S/C11H20N4O/c1-8(5-4-6-9(2)12)11(16)10-7-13-14-15(10)3/h7-9H,4-6,12H2,1-3H3
InChIKeyYWWJCMGDADYRAZ-UHFFFAOYSA-N
XLogP1.15
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one?
The IUPAC name of 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one (CID 114692036) is 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one.
What is the SMILES notation for 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one?
The canonical SMILES for 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one is CC(N)CCCC(C)C(=O)c1cnnn1C.
What is the InChIKey of 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one?
The InChIKey is YWWJCMGDADYRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-8(5-4-6-9(2)12)11(16)10-7-13-14-15(10)3/h7-9H,4-6,12H2,1-3H3.
What are the key properties of 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one?
6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one has a molecular weight of 224.31 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-methyl-1-(3-methyltriazol-4-yl)heptan-1-one is sourced from PubChem (CID 114692036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).