ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate

C17H23N3O4 — CID 169399810

IUPACethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC
InChIInChI=1S/C17H23N3O4/c1-4-7-10-24-13-9-8-12(11-14(13)22-5-2)15-16(19-20-18-15)17(21)23-6-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20)
InChIKeyDWLQKEHYUYLECE-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.23
Rot. Bonds9

About ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399810) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169399810
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nameethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC
InChIInChI=1S/C17H23N3O4/c1-4-7-10-24-13-9-8-12(11-14(13)22-5-2)15-16(19-20-18-15)17(21)23-6-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20)
InChIKeyDWLQKEHYUYLECE-UHFFFAOYSA-N
XLogP3.23
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate 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

ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate (CID 169399810) is ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate is CCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OCC.
What is the InChIKey of ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is DWLQKEHYUYLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-4-7-10-24-13-9-8-12(11-14(13)22-5-2)15-16(19-20-18-15)17(21)23-6-3/h8-9,11H,4-7,10H2,1-3H3,(H,18,19,20).
What are the key properties of ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).