propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate

C10H15N3O3 — CID 82202558

IUPACpropan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCC(=O)c1nnn(CC(=O)OC(C)C)c1C
InChIInChI=1S/C10H15N3O3/c1-6(2)16-9(15)5-13-7(3)10(8(4)14)11-12-13/h6H,5H2,1-4H3
InChIKeyRPDMBLCRKLEDBO-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.74
Rot. Bonds4

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

propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (PubChem CID 82202558) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
PubChem CID82202558
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namepropan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCC(=O)c1nnn(CC(=O)OC(C)C)c1C
InChIInChI=1S/C10H15N3O3/c1-6(2)16-9(15)5-13-7(3)10(8(4)14)11-12-13/h6H,5H2,1-4H3
InChIKeyRPDMBLCRKLEDBO-UHFFFAOYSA-N
XLogP0.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (CID 82202558) is propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is CC(=O)c1nnn(CC(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The InChIKey is RPDMBLCRKLEDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-6(2)16-9(15)5-13-7(3)10(8(4)14)11-12-13/h6H,5H2,1-4H3.
What are the key properties of propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate has a molecular weight of 225.25 g/mol, XLogP of 0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is sourced from PubChem (CID 82202558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).