4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C26H24N4O4 — CID 12006037

IUPAC4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C26H24N4O4/c1-32-21-15-18(16-22(33-2)23(21)34-3)24-27-28-26-29(14-13-17-9-5-4-6-10-17)25(31)19-11-7-8-12-20(19)30(24)26/h4-12,15-16H,13-14H2,1-3H3
InChIKeyIVQNUKAYHCAKOA-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.98
Rot. Bonds7

About 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 12006037) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID12006037
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOc1cc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C26H24N4O4/c1-32-21-15-18(16-22(33-2)23(21)34-3)24-27-28-26-29(14-13-17-9-5-4-6-10-17)25(31)19-11-7-8-12-20(19)30(24)26/h4-12,15-16H,13-14H2,1-3H3
InChIKeyIVQNUKAYHCAKOA-UHFFFAOYSA-N
XLogP3.98
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 12006037) is 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COc1cc(-c2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc(OC)c1OC.
What is the InChIKey of 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is IVQNUKAYHCAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-32-21-15-18(16-22(33-2)23(21)34-3)24-27-28-26-29(14-13-17-9-5-4-6-10-17)25(31)19-11-7-8-12-20(19)30(24)26/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 456.50 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 12006037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).