ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate

C16H20N4O5 — CID 169403958

IUPACethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OC
InChIInChI=1S/C16H20N4O5/c1-3-24-13(21)5-4-8-25-12-9-10(6-7-11(12)23-2)14-15(16(17)22)19-20-18-14/h6-7,9H,3-5,8H2,1-2H3,(H2,17,22)(H,18,19,20)
InChIKeyYOFBXHRXDZNJLO-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.30
Rot. Bonds9

About ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate

ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate (PubChem CID 169403958) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
PubChem CID169403958
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Nameethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
SMILESCCOC(=O)CCCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OC
InChIInChI=1S/C16H20N4O5/c1-3-24-13(21)5-4-8-25-12-9-10(6-7-11(12)23-2)14-15(16(17)22)19-20-18-14/h6-7,9H,3-5,8H2,1-2H3,(H2,17,22)(H,18,19,20)
InChIKeyYOFBXHRXDZNJLO-UHFFFAOYSA-N
XLogP1.30
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403821
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338
5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
CID 169402524
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169404272
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate?
The IUPAC name of ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate (CID 169403958) is ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate.
What is the SMILES notation for ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate?
The canonical SMILES for ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate is CCOC(=O)CCCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OC.
What is the InChIKey of ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate?
The InChIKey is YOFBXHRXDZNJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-3-24-13(21)5-4-8-25-12-9-10(6-7-11(12)23-2)14-15(16(17)22)19-20-18-14/h6-7,9H,3-5,8H2,1-2H3,(H2,17,22)(H,18,19,20).
What are the key properties of ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate?
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate has a molecular weight of 348.36 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate is sourced from PubChem (CID 169403958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).