ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate

C20H20N4O5 — CID 169399837

IUPACethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccccc2C(N)=O)c1
InChIInChI=1S/C20H20N4O5/c1-3-28-20(26)18-17(22-24-23-18)12-8-9-15(27-2)13(10-12)11-29-16-7-5-4-6-14(16)19(21)25/h4-10H,3,11H2,1-2H3,(H2,21,25)(H,22,23,24)
InChIKeyXHJGDEQLONTXNX-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.33
Rot. Bonds8

About ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169399837) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169399837
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Nameethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccccc2C(N)=O)c1
InChIInChI=1S/C20H20N4O5/c1-3-28-20(26)18-17(22-24-23-18)12-8-9-15(27-2)13(10-12)11-29-16-7-5-4-6-14(16)19(21)25/h4-10H,3,11H2,1-2H3,(H2,21,25)(H,22,23,24)
InChIKeyXHJGDEQLONTXNX-UHFFFAOYSA-N
XLogP2.33
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
5-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402986
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
5-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403158
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169399837) is ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccccc2C(N)=O)c1.
What is the InChIKey of ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is XHJGDEQLONTXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-3-28-20(26)18-17(22-24-23-18)12-8-9-15(27-2)13(10-12)11-29-16-7-5-4-6-14(16)19(21)25/h4-10H,3,11H2,1-2H3,(H2,21,25)(H,22,23,24).
What are the key properties of ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).