tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate

C21H31N3O4 — CID 54201240

IUPACtert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate
SMILESCCCc1nc(OC(CC)C(=O)OC(C)(C)C)nn1-c1cccc(OCC)c1
InChIInChI=1S/C21H31N3O4/c1-7-11-18-22-20(27-17(8-2)19(25)28-21(4,5)6)23-24(18)15-12-10-13-16(14-15)26-9-3/h10,12-14,17H,7-9,11H2,1-6H3
InChIKeyPPKFFMVZTRIMCJ-UHFFFAOYSA-N
MW389.50 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate

tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate (PubChem CID 54201240) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate
PubChem CID54201240
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate
SMILESCCCc1nc(OC(CC)C(=O)OC(C)(C)C)nn1-c1cccc(OCC)c1
InChIInChI=1S/C21H31N3O4/c1-7-11-18-22-20(27-17(8-2)19(25)28-21(4,5)6)23-24(18)15-12-10-13-16(14-15)26-9-3/h10,12-14,17H,7-9,11H2,1-6H3
InChIKeyPPKFFMVZTRIMCJ-UHFFFAOYSA-N
XLogP4.12
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate 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

3-tert-butyl-1-(3-ethoxyphenyl)pyrazol-5-amine
CID 58011098
ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
3-(3-ethoxyphenyl)triazole-4-carboxylic acid
CID 54967751
2-(3-ethoxyphenoxy)-N'-hydroxybutanimidamide
CID 55060557
ethyl (2S)-2-(3-bromophenoxy)butanoate
CID 40628551
methyl 5-amino-1-(3-ethoxyphenyl)-2-ethylimidazole-4-carboxylate
CID 103545034
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
(2S)-N-(3-ethoxyphenyl)-2-(4-methylphenoxy)butanamide
CID 41228638
4-(3-ethoxyphenyl)-2-propylimidazole-1,5-diamine
CID 62507421
2-ethoxy-1-(3-ethoxyphenyl)butan-1-one
CID 116707614
ethyl 2-(3-carbamoylphenoxy)butanoate
CID 64662255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate?
The IUPAC name of tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate (CID 54201240) is tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate.
What is the SMILES notation for tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate?
The canonical SMILES for tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate is CCCc1nc(OC(CC)C(=O)OC(C)(C)C)nn1-c1cccc(OCC)c1.
What is the InChIKey of tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate?
The InChIKey is PPKFFMVZTRIMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-7-11-18-22-20(27-17(8-2)19(25)28-21(4,5)6)23-24(18)15-12-10-13-16(14-15)26-9-3/h10,12-14,17H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate?
tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate has a molecular weight of 389.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(3-ethoxyphenyl)-5-propyl-1,2,4-triazol-3-yl]oxy]butanoate is sourced from PubChem (CID 54201240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).