ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate

C19H22N4O4 — CID 169401902

IUPACethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(-n2cccc2)c(OCC)c1
InChIInChI=1S/C19H22N4O4/c1-4-25-14-11-13(16-17(21-22-20-16)19(24)27-6-3)12-15(26-5-2)18(14)23-9-7-8-10-23/h7-12H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyRBAMAUCDPILDEO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.24
Rot. Bonds8

About ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401902) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID169401902
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Nameethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(-n2cccc2)c(OCC)c1
InChIInChI=1S/C19H22N4O4/c1-4-25-14-11-13(16-17(21-22-20-16)19(24)27-6-3)12-15(26-5-2)18(14)23-9-7-8-10-23/h7-12H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyRBAMAUCDPILDEO-UHFFFAOYSA-N
XLogP3.24
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate (CID 169401902) is ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OCC)c(-n2cccc2)c(OCC)c1.
What is the InChIKey of ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is RBAMAUCDPILDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-4-25-14-11-13(16-17(21-22-20-16)19(24)27-6-3)12-15(26-5-2)18(14)23-9-7-8-10-23/h7-12H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,5-diethoxy-4-pyrrol-1-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).