2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol

C21H20N4O5 — CID 164610390

IUPAC2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol
SMILESCOc1ccc(-c2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1O
InChIInChI=1S/C21H20N4O5/c1-27-16-6-5-12(9-15(16)26)20-23-21-22-8-7-14(25(21)24-20)13-10-17(28-2)19(30-4)18(11-13)29-3/h5-11,26H,1-4H3
InChIKeyZBVFJFOGZUNQHL-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.20
Rot. Bonds6

About 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol

2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol (PubChem CID 164610390) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol
PubChem CID164610390
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol
SMILESCOc1ccc(-c2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1O
InChIInChI=1S/C21H20N4O5/c1-27-16-6-5-12(9-15(16)26)20-23-21-22-8-7-14(25(21)24-20)13-10-17(28-2)19(30-4)18(11-13)29-3/h5-11,26H,1-4H3
InChIKeyZBVFJFOGZUNQHL-UHFFFAOYSA-N
XLogP3.20
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol?
The IUPAC name of 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol (CID 164610390) is 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol?
The canonical SMILES for 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol is COc1ccc(-c2nc3nccc(-c4cc(OC)c(OC)c(OC)c4)n3n2)cc1O.
What is the InChIKey of 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol?
The InChIKey is ZBVFJFOGZUNQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-27-16-6-5-12(9-15(16)26)20-23-21-22-8-7-14(25(21)24-20)13-10-17(28-2)19(30-4)18(11-13)29-3/h5-11,26H,1-4H3.
What are the key properties of 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol?
2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol has a molecular weight of 408.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenol is sourced from PubChem (CID 164610390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).