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

C11H19N3O2 — CID 70682319

IUPACethyl 2-(1-pentyltriazol-4-yl)acetate
SMILESCCCCCn1cc(CC(=O)OCC)nn1
InChIInChI=1S/C11H19N3O2/c1-3-5-6-7-14-9-10(12-13-14)8-11(15)16-4-2/h9H,3-8H2,1-2H3
InChIKeyDWJMQTCUURPTCZ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds7

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

ethyl 2-(1-pentyltriazol-4-yl)acetate (PubChem CID 70682319) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-(1-pentyltriazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-pentyltriazol-4-yl)acetate
PubChem CID70682319
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-(1-pentyltriazol-4-yl)acetate
SMILESCCCCCn1cc(CC(=O)OCC)nn1
InChIInChI=1S/C11H19N3O2/c1-3-5-6-7-14-9-10(12-13-14)8-11(15)16-4-2/h9H,3-8H2,1-2H3
InChIKeyDWJMQTCUURPTCZ-UHFFFAOYSA-N
XLogP1.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
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

2-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetic acid
CID 59680732
2-(1-Pentyltriazol-4-yl)acetic acid
CID 70690726
Ethyl 2-(1-dodecyltriazol-4-yl)acetate
CID 70692870
2-(1-Dodecyltriazol-4-yl)acetic acid
CID 70694908
2-(1-Undecyltriazol-4-yl)acetic acid
CID 71723587
Ethyl 3-(4-octyltriazol-1-yl)propanoate
CID 129909227
Ethyl 3-(4-decyltriazol-1-yl)propanoate
CID 129909228
Ethyl 4-(4-pentyltriazol-1-yl)butanoate
CID 129909229
Ethyl 4-(4-octyltriazol-1-yl)butanoate
CID 129909259
Ethyl 4-(4-decyltriazol-1-yl)butanoate
CID 129909391
Ethyl 6-(4-pentyltriazol-1-yl)hexanoate
CID 129909635
Ethyl 6-(4-propyltriazol-1-yl)hexanoate
CID 129909755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-pentyltriazol-4-yl)acetate?
The IUPAC name of ethyl 2-(1-pentyltriazol-4-yl)acetate (CID 70682319) is ethyl 2-(1-pentyltriazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-pentyltriazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-pentyltriazol-4-yl)acetate is CCCCCn1cc(CC(=O)OCC)nn1.
What is the InChIKey of ethyl 2-(1-pentyltriazol-4-yl)acetate?
The InChIKey is DWJMQTCUURPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-5-6-7-14-9-10(12-13-14)8-11(15)16-4-2/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(1-pentyltriazol-4-yl)acetate?
ethyl 2-(1-pentyltriazol-4-yl)acetate has a molecular weight of 225.29 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-pentyltriazol-4-yl)acetate is sourced from PubChem (CID 70682319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).