7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C24H20N4O3 — CID 164625743

IUPAC7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)cc(OC)c1OC
InChIInChI=1S/C24H20N4O3/c1-29-20-13-16(14-21(30-2)22(20)31-3)23-26-24-25-12-11-19(28(24)27-23)18-10-6-8-15-7-4-5-9-17(15)18/h4-14H,1-3H3
InChIKeyKULCITSPQKUFBC-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.64
Rot. Bonds5

About 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 164625743) has the molecular formula C24H20N4O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID164625743
Molecular FormulaC24H20N4O3
Molecular Weight412.45 g/mol
Exact Mass412.15
IUPAC Name7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)cc(OC)c1OC
InChIInChI=1S/C24H20N4O3/c1-29-20-13-16(14-21(30-2)22(20)31-3)23-26-24-25-12-11-19(28(24)27-23)18-10-6-8-15-7-4-5-9-17(15)18/h4-14H,1-3H3
InChIKeyKULCITSPQKUFBC-UHFFFAOYSA-N
XLogP4.64
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 164625743) is 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)cc(OC)c1OC.
What is the InChIKey of 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KULCITSPQKUFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3/c1-29-20-13-16(14-21(30-2)22(20)31-3)23-26-24-25-12-11-19(28(24)27-23)18-10-6-8-15-7-4-5-9-17(15)18/h4-14H,1-3H3.
What are the key properties of 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 412.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-1-yl-2-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 164625743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).