methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate

C9H13N3O3 — CID 82202560

IUPACmethyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1nnc(C(C)=O)c1C
InChIInChI=1S/C9H13N3O3/c1-5-8(7(3)13)10-11-12(5)6(2)9(14)15-4/h6H,1-4H3
InChIKeyFAIAMBJDJYBMDG-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.52
Rot. Bonds3

About methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate

methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate (PubChem CID 82202560) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate
PubChem CID82202560
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate
SMILESCOC(=O)C(C)n1nnc(C(C)=O)c1C
InChIInChI=1S/C9H13N3O3/c1-5-8(7(3)13)10-11-12(5)6(2)9(14)15-4/h6H,1-4H3
InChIKeyFAIAMBJDJYBMDG-UHFFFAOYSA-N
XLogP0.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate?
The IUPAC name of methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate (CID 82202560) is methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate?
The canonical SMILES for methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate is COC(=O)C(C)n1nnc(C(C)=O)c1C.
What is the InChIKey of methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate?
The InChIKey is FAIAMBJDJYBMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5-8(7(3)13)10-11-12(5)6(2)9(14)15-4/h6H,1-4H3.
What are the key properties of methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate?
methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-acetyl-5-methyltriazol-1-yl)propanoate is sourced from PubChem (CID 82202560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).