methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate

C20H21N3O6 — CID 73333191

IUPACmethyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N3O6/c1-25-14-8-6-12(7-9-14)18-17(20(24)29-5)21-22-23(18)13-10-15(26-2)19(28-4)16(11-13)27-3/h6-11H,1-5H3
InChIKeyPLIMGILENGQOOC-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.76
Rot. Bonds7

About methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate

methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate (PubChem CID 73333191) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate
PubChem CID73333191
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Namemethyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)cc1
InChIInChI=1S/C20H21N3O6/c1-25-14-8-6-12(7-9-14)18-17(20(24)29-5)21-22-23(18)13-10-15(26-2)19(28-4)16(11-13)27-3/h6-11H,1-5H3
InChIKeyPLIMGILENGQOOC-UHFFFAOYSA-N
XLogP2.76
TPSA93.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate (CID 73333191) is methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate is COC(=O)c1nnn(-c2cc(OC)c(OC)c(OC)c2)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate?
The InChIKey is PLIMGILENGQOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-25-14-8-6-12(7-9-14)18-17(20(24)29-5)21-22-23(18)13-10-15(26-2)19(28-4)16(11-13)27-3/h6-11H,1-5H3.
What are the key properties of methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate?
methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)triazole-4-carboxylate is sourced from PubChem (CID 73333191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).