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

C18H33N3O2 — CID 70684401

IUPACethyl 2-(4-dodecyltriazol-1-yl)acetate
SMILESCCCCCCCCCCCCc1cn(CC(=O)OCC)nn1
InChIInChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15-21(20-19-17)16-18(22)23-4-2/h15H,3-14,16H2,1-2H3
InChIKeyRTFPYEAQXDZPNC-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.30
Rot. Bonds14

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

ethyl 2-(4-dodecyltriazol-1-yl)acetate (PubChem CID 70684401) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is ethyl 2-(4-dodecyltriazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-dodecyltriazol-1-yl)acetate
PubChem CID70684401
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Nameethyl 2-(4-dodecyltriazol-1-yl)acetate
SMILESCCCCCCCCCCCCc1cn(CC(=O)OCC)nn1
InChIInChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15-21(20-19-17)16-18(22)23-4-2/h15H,3-14,16H2,1-2H3
InChIKeyRTFPYEAQXDZPNC-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.30
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
3-(4-Octyltriazol-1-yl)oxolan-2-one
CID 70684395
3-(4-Dodecyltriazol-1-yl)oxolan-2-one
CID 70692862
Ethyl 2-(4-decyltriazol-1-yl)acetate
CID 129909190
Ethyl 2-(4-propyltriazol-1-yl)acetate
CID 71590833
3-(4-Hexyltriazol-1-yl)oxolan-2-one
CID 70682312
2-(4-Pentyl-1h-1,2,3-triazol-1-yl)acetic acid
CID 70682318
3-(4-Butyltriazol-1-yl)oxolan-2-one
CID 70688652
3-(4-Pentyltriazol-1-yl)oxolan-2-one
CID 70688653
3-(4-Decyltriazol-1-yl)oxolan-2-one
CID 70688654
3-(4-Heptyltriazol-1-yl)oxolan-2-one
CID 70694898
Ethyl 2-(4-pentyltriazol-1-yl)acetate
CID 70696952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-dodecyltriazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-dodecyltriazol-1-yl)acetate (CID 70684401) is ethyl 2-(4-dodecyltriazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-dodecyltriazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-dodecyltriazol-1-yl)acetate is CCCCCCCCCCCCc1cn(CC(=O)OCC)nn1.
What is the InChIKey of ethyl 2-(4-dodecyltriazol-1-yl)acetate?
The InChIKey is RTFPYEAQXDZPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-17-15-21(20-19-17)16-18(22)23-4-2/h15H,3-14,16H2,1-2H3.
What are the key properties of ethyl 2-(4-dodecyltriazol-1-yl)acetate?
ethyl 2-(4-dodecyltriazol-1-yl)acetate has a molecular weight of 323.48 g/mol, XLogP of 4.30, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-dodecyltriazol-1-yl)acetate is sourced from PubChem (CID 70684401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).