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

C12H19N3O4 — CID 82202589

IUPAC2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCCCOCCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C12H19N3O4/c1-4-5-18-6-7-19-11(17)8-15-9(2)12(10(3)16)13-14-15/h4-8H2,1-3H3
InChIKeyVKWUTFUMUSROJM-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.76
Rot. Bonds8

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

2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (PubChem CID 82202589) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.

Molecular Properties

Compound Name2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
PubChem CID82202589
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
SMILESCCCOCCOC(=O)Cn1nnc(C(C)=O)c1C
InChIInChI=1S/C12H19N3O4/c1-4-5-18-6-7-19-11(17)8-15-9(2)12(10(3)16)13-14-15/h4-8H2,1-3H3
InChIKeyVKWUTFUMUSROJM-UHFFFAOYSA-N
XLogP0.76
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202576
3-methylbutyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202559
methyl 5-amino-1-[2-(2-butoxyethoxy)-2-oxoethyl]triazole-4-carboxylate
CID 82202984
butyl 2-(4-acetyl-5-phenyltriazol-1-yl)acetate
CID 82202839
cyclopentyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate
CID 82202595
1-[2-oxo-2-(2-propoxyethoxy)ethyl]triazole-4-carboxylic acid
CID 82202521
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
2-methoxyethyl 1-[3-(2-methoxyethoxy)propyl]-5-methyltriazole-4-carboxylate
CID 103412140
2-(4-acetyl-5-methyltriazol-1-yl)-1-piperidin-1-ylethanone
CID 82202534
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
5-(aminomethyl)-1-(2-propoxyethyl)triazole-4-carboxylic acid
CID 106456374
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The IUPAC name of 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate (CID 82202589) is 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate.
What is the SMILES notation for 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The canonical SMILES for 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is CCCOCCOC(=O)Cn1nnc(C(C)=O)c1C.
What is the InChIKey of 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
The InChIKey is VKWUTFUMUSROJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-4-5-18-6-7-19-11(17)8-15-9(2)12(10(3)16)13-14-15/h4-8H2,1-3H3.
What are the key properties of 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate?
2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate has a molecular weight of 269.30 g/mol, XLogP of 0.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2-(4-acetyl-5-methyltriazol-1-yl)acetate is sourced from PubChem (CID 82202589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).