ethyl 3-(4-pentyltriazol-1-yl)propanoate

C12H21N3O2 — CID 139241705

IUPACethyl 3-(4-pentyltriazol-1-yl)propanoate
SMILESCCCCCc1cn(CCC(=O)OCC)nn1
InChIInChI=1S/C12H21N3O2/c1-3-5-6-7-11-10-15(14-13-11)9-8-12(16)17-4-2/h10H,3-9H2,1-2H3
InChIKeyFQNAAUFDQRAALA-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.96
Rot. Bonds8

About ethyl 3-(4-pentyltriazol-1-yl)propanoate

ethyl 3-(4-pentyltriazol-1-yl)propanoate (PubChem CID 139241705) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 3-(4-pentyltriazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-pentyltriazol-1-yl)propanoate
PubChem CID139241705
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 3-(4-pentyltriazol-1-yl)propanoate
SMILESCCCCCc1cn(CCC(=O)OCC)nn1
InChIInChI=1S/C12H21N3O2/c1-3-5-6-7-11-10-15(14-13-11)9-8-12(16)17-4-2/h10H,3-9H2,1-2H3
InChIKeyFQNAAUFDQRAALA-UHFFFAOYSA-N
XLogP1.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-octyltriazol-1-yl)acetate
CID 71590881
ethyl 5-(1-ethyltriazol-4-yl)pentanoate
CID 137386738
1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
ethyl 3-[4-(methylsulfonylmethyl)triazol-1-yl]propanoate
CID 82208989
3-(1-dodecyltriazol-4-yl)propanamide
CID 138710438
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 5-[4-(acetyloxymethyl)triazol-1-yl]pentanoate
CID 71503779
3-(1-nonyltriazol-4-yl)propanoic acid
CID 107460574
2-(1-pentyltriazol-4-yl)ethanamine
CID 116641934

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-pentyltriazol-1-yl)propanoate?
The IUPAC name of ethyl 3-(4-pentyltriazol-1-yl)propanoate (CID 139241705) is ethyl 3-(4-pentyltriazol-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(4-pentyltriazol-1-yl)propanoate?
The canonical SMILES for ethyl 3-(4-pentyltriazol-1-yl)propanoate is CCCCCc1cn(CCC(=O)OCC)nn1.
What is the InChIKey of ethyl 3-(4-pentyltriazol-1-yl)propanoate?
The InChIKey is FQNAAUFDQRAALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-3-5-6-7-11-10-15(14-13-11)9-8-12(16)17-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(4-pentyltriazol-1-yl)propanoate?
ethyl 3-(4-pentyltriazol-1-yl)propanoate has a molecular weight of 239.32 g/mol, XLogP of 1.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-pentyltriazol-1-yl)propanoate is sourced from PubChem (CID 139241705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).