ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate

C18H25N3O4 — CID 169400179

IUPACethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OC
InChIInChI=1S/C18H25N3O4/c1-4-6-7-8-11-25-14-10-9-13(12-15(14)23-3)16-17(20-21-19-16)18(22)24-5-2/h9-10,12H,4-8,11H2,1-3H3,(H,19,20,21)
InChIKeyFCNYAVHFGDYNPP-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.62
Rot. Bonds10

About ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400179) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400179
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OC
InChIInChI=1S/C18H25N3O4/c1-4-6-7-8-11-25-14-10-9-13(12-15(14)23-3)16-17(20-21-19-16)18(22)24-5-2/h9-10,12H,4-8,11H2,1-3H3,(H,19,20,21)
InChIKeyFCNYAVHFGDYNPP-UHFFFAOYSA-N
XLogP3.62
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
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-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400673
ethyl 5-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400026
ethyl 5-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400039
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
diethyl 4-(3-methoxy-4-pentoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232519
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400993

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169400179) is ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate is CCCCCCOc1ccc(-c2n[nH]nc2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is FCNYAVHFGDYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-6-7-8-11-25-14-10-9-13(12-15(14)23-3)16-17(20-21-19-16)18(22)24-5-2/h9-10,12H,4-8,11H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).