ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate

C27H23N5O5 — CID 154609978

IUPACethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3nc4c(nnn4Cc4ccc(OC)cc4)c(=O)[nH]3)c(O)c2)cc1
InChIInChI=1S/C27H23N5O5/c1-3-37-27(35)18-8-6-17(7-9-18)19-10-13-21(22(33)14-19)24-28-25-23(26(34)29-24)30-31-32(25)15-16-4-11-20(36-2)12-5-16/h4-14,33H,3,15H2,1-2H3,(H,28,29,34)
InChIKeyLIEPLIUKAFNZPJ-UHFFFAOYSA-N
MW497.51 g/mol
LogP3.79
Rot. Bonds7

About ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate

ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate (PubChem CID 154609978) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate
PubChem CID154609978
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Nameethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(-c3nc4c(nnn4Cc4ccc(OC)cc4)c(=O)[nH]3)c(O)c2)cc1
InChIInChI=1S/C27H23N5O5/c1-3-37-27(35)18-8-6-17(7-9-18)19-10-13-21(22(33)14-19)24-28-25-23(26(34)29-24)30-31-32(25)15-16-4-11-20(36-2)12-5-16/h4-14,33H,3,15H2,1-2H3,(H,28,29,34)
InChIKeyLIEPLIUKAFNZPJ-UHFFFAOYSA-N
XLogP3.79
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 154610162
5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione
CID 168747324
5-[[3-[3-ethoxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 168747353
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
3-benzyl-5-phenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135818451
ethyl 4-(3-hydroxy-4-methoxyphenyl)benzoate
CID 53221031
5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584626
ethyl 5-(3,4-dimethoxybenzoyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate
CID 22222617
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[(5-methyltetrazol-1-yl)methyl]benzoate
CID 90642861
3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135495864
ethyl 4-[[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate;methyl 4-[[4,6-bis(2-hydroxy-4-methoxyphenyl)-1,3,5-triazin-2-yl]amino]benzoate;2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenol
CID 159906215

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate?
The IUPAC name of ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate (CID 154609978) is ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(-c3nc4c(nnn4Cc4ccc(OC)cc4)c(=O)[nH]3)c(O)c2)cc1.
What is the InChIKey of ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate?
The InChIKey is LIEPLIUKAFNZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-3-37-27(35)18-8-6-17(7-9-18)19-10-13-21(22(33)14-19)24-28-25-23(26(34)29-24)30-31-32(25)15-16-4-11-20(36-2)12-5-16/h4-14,33H,3,15H2,1-2H3,(H,28,29,34).
What are the key properties of ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate?
ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate has a molecular weight of 497.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]phenyl]benzoate is sourced from PubChem (CID 154609978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).