methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate

C10H15N3O3 — CID 107054457

IUPACmethyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCc1cn(C)nn1
InChIInChI=1S/C10H15N3O3/c1-13-7-8(11-12-13)3-4-9(14)5-6-10(15)16-2/h7H,3-6H2,1-2H3
InChIKeyMRCAIBQRVIYKIP-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.27
Rot. Bonds6

About methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate

methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate (PubChem CID 107054457) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate
PubChem CID107054457
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate
SMILESCOC(=O)CCC(=O)CCc1cn(C)nn1
InChIInChI=1S/C10H15N3O3/c1-13-7-8(11-12-13)3-4-9(14)5-6-10(15)16-2/h7H,3-6H2,1-2H3
InChIKeyMRCAIBQRVIYKIP-UHFFFAOYSA-N
XLogP0.27
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate?
The IUPAC name of methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate (CID 107054457) is methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate.
What is the SMILES notation for methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate?
The canonical SMILES for methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate is COC(=O)CCC(=O)CCc1cn(C)nn1.
What is the InChIKey of methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate?
The InChIKey is MRCAIBQRVIYKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-13-7-8(11-12-13)3-4-9(14)5-6-10(15)16-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate?
methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate has a molecular weight of 225.25 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-methyltriazol-4-yl)-4-oxohexanoate is sourced from PubChem (CID 107054457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).