ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate

C12H19N3O4 — CID 71503779

IUPACethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C12H19N3O4/c1-3-18-12(17)6-4-5-7-15-8-11(13-14-15)9-19-10(2)16/h8H,3-7,9H2,1-2H3
InChIKeyKQGBOIDYKZWUEG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.07
Rot. Bonds8

About ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate

ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate (PubChem CID 71503779) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
PubChem CID71503779
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(COC(C)=O)nn1
InChIInChI=1S/C12H19N3O4/c1-3-18-12(17)6-4-5-7-15-8-11(13-14-15)9-19-10(2)16/h8H,3-7,9H2,1-2H3
InChIKeyKQGBOIDYKZWUEG-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
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 5-[4-(benzenesulfonyloxymethyl)triazol-1-yl]pentanoate
CID 101345849
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
ethyl 4-(4-propan-2-yltriazol-1-yl)butanoate
CID 164942287
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
(1-methyltriazol-4-yl)methyl acetate
CID 89224817
ethyl 4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]triazol-1-yl]butanoate
CID 177372056
8-[4-(acetyloxymethyl)triazol-1-yl]octylimino-ethenyl-oxidoazanium
CID 142548098
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
6-[4-(aminomethyl)triazol-1-yl]hexanoic acid
CID 132577398
diethyl hexanedioate
CID 160747628
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate (CID 71503779) is ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(COC(C)=O)nn1.
What is the InChIKey of ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate?
The InChIKey is KQGBOIDYKZWUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-18-12(17)6-4-5-7-15-8-11(13-14-15)9-19-10(2)16/h8H,3-7,9H2,1-2H3.
What are the key properties of ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate?
ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate has a molecular weight of 269.30 g/mol, XLogP of 1.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate is sourced from PubChem (CID 71503779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).