3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

C12H19N3O3 — CID 82202559

IUPAC3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCC(=O)c1nnn(CC(=O)OCCC(C)C)c1C
InChIInChI=1S/C12H19N3O3/c1-8(2)5-6-18-11(17)7-15-9(3)12(10(4)16)13-14-15/h8H,5-7H2,1-4H3
InChIKeyLQAZYPHBTQVDCU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.38
Rot. Bonds6

About 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (PubChem CID 82202559) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Name3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
PubChem CID82202559
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCC(=O)c1nnn(CC(=O)OCCC(C)C)c1C
InChIInChI=1S/C12H19N3O3/c1-8(2)5-6-18-11(17)7-15-9(3)12(10(4)16)13-14-15/h8H,5-7H2,1-4H3
InChIKeyLQAZYPHBTQVDCU-UHFFFAOYSA-N
XLogP1.38
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The IUPAC name of 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (CID 82202559) is 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.
What is the SMILES notation for 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The canonical SMILES for 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is CC(=O)c1nnn(CC(=O)OCCC(C)C)c1C.
What is the InChIKey of 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The InChIKey is LQAZYPHBTQVDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)5-6-18-11(17)7-15-9(3)12(10(4)16)13-14-15/h8H,5-7H2,1-4H3.
What are the key properties of 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate has a molecular weight of 253.30 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is sourced from PubChem (CID 82202559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).