ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate

C13H15N3O3 — CID 13457584

IUPACethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCn2cncn2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)11-3-5-12(6-4-11)19-8-7-16-10-14-9-15-16/h3-6,9-10H,2,7-8H2,1H3
InChIKeyVJOPCBGMDGIAPQ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.53
Rot. Bonds6

About ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate

ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate (PubChem CID 13457584) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
PubChem CID13457584
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Nameethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCn2cncn2)cc1
InChIInChI=1S/C13H15N3O3/c1-2-18-13(17)11-3-5-12(6-4-11)19-8-7-16-10-14-9-15-16/h3-6,9-10H,2,7-8H2,1H3
InChIKeyVJOPCBGMDGIAPQ-UHFFFAOYSA-N
XLogP1.53
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate 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

4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 65416220
ethyl 5-hydroxy-1-[2-(4-methoxycarbonylphenoxy)ethyl]imidazole-4-carboxylate
CID 135923786
2-(1,2,4-triazol-1-yl)ethyl 4-(triazol-1-yl)benzoate
CID 75392614
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]benzoate
CID 42063924
propyl 4-(2-imidazol-1-ylethoxy)benzoate
CID 173412849
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate (CID 13457584) is ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate is CCOC(=O)c1ccc(OCCn2cncn2)cc1.
What is the InChIKey of ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate?
The InChIKey is VJOPCBGMDGIAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-18-13(17)11-3-5-12(6-4-11)19-8-7-16-10-14-9-15-16/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate?
ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate has a molecular weight of 261.28 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1,2,4-triazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 13457584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).