ethyl 2-(4-octyltriazol-1-yl)acetate

C14H25N3O2 — CID 71590881

IUPACethyl 2-(4-octyltriazol-1-yl)acetate
SMILESCCCCCCCCc1cn(CC(=O)OCC)nn1
InChIInChI=1S/C14H25N3O2/c1-3-5-6-7-8-9-10-13-11-17(16-15-13)12-14(18)19-4-2/h11H,3-10,12H2,1-2H3
InChIKeyAJBHKUMKVSQRAR-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.74
Rot. Bonds10

About ethyl 2-(4-octyltriazol-1-yl)acetate

ethyl 2-(4-octyltriazol-1-yl)acetate (PubChem CID 71590881) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is ethyl 2-(4-octyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-octyltriazol-1-yl)acetate
PubChem CID71590881
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nameethyl 2-(4-octyltriazol-1-yl)acetate
SMILESCCCCCCCCc1cn(CC(=O)OCC)nn1
InChIInChI=1S/C14H25N3O2/c1-3-5-6-7-8-9-10-13-11-17(16-15-13)12-14(18)19-4-2/h11H,3-10,12H2,1-2H3
InChIKeyAJBHKUMKVSQRAR-UHFFFAOYSA-N
XLogP2.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-octyltriazol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(4-pentyltriazol-1-yl)propanoate
CID 139241705
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
ethane;methyl 2-(4-butyltriazol-1-yl)acetate
CID 164877743
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
2-(4-pentyltriazol-1-yl)-1-phenylethanone
CID 139241367
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
ethyl N-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]carbamate
CID 106209418
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-octyltriazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-octyltriazol-1-yl)acetate (CID 71590881) is ethyl 2-(4-octyltriazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-octyltriazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-octyltriazol-1-yl)acetate is CCCCCCCCc1cn(CC(=O)OCC)nn1.
What is the InChIKey of ethyl 2-(4-octyltriazol-1-yl)acetate?
The InChIKey is AJBHKUMKVSQRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-5-6-7-8-9-10-13-11-17(16-15-13)12-14(18)19-4-2/h11H,3-10,12H2,1-2H3.
What are the key properties of ethyl 2-(4-octyltriazol-1-yl)acetate?
ethyl 2-(4-octyltriazol-1-yl)acetate has a molecular weight of 267.37 g/mol, XLogP of 2.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-octyltriazol-1-yl)acetate is sourced from PubChem (CID 71590881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).