ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate

C16H19N3O5 — CID 169400957

IUPACethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)CCOc1cccc(-c2n[nH]nc2C(=O)OCC)c1
InChIInChI=1S/C16H19N3O5/c1-3-22-13(20)8-9-24-12-7-5-6-11(10-12)14-15(18-19-17-14)16(21)23-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18,19)
InChIKeyBSPATFJCRQWABK-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.98
Rot. Bonds8

About ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400957) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400957
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Nameethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)CCOc1cccc(-c2n[nH]nc2C(=O)OCC)c1
InChIInChI=1S/C16H19N3O5/c1-3-22-13(20)8-9-24-12-7-5-6-11(10-12)14-15(18-19-17-14)16(21)23-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18,19)
InChIKeyBSPATFJCRQWABK-UHFFFAOYSA-N
XLogP1.98
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 3-[3-(4-hydroxyphenyl)phenoxy]propanoate
CID 174425410
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
ethyl 3-(3-hydroxyphenoxy)propanoate
CID 156769963
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
CID 169401350
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate (CID 169400957) is ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)CCOc1cccc(-c2n[nH]nc2C(=O)OCC)c1.
What is the InChIKey of ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is BSPATFJCRQWABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-3-22-13(20)8-9-24-12-7-5-6-11(10-12)14-15(18-19-17-14)16(21)23-4-2/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).