5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C20H18N4O4 — CID 4014228

IUPAC5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H18N4O4/c1-26-15-9-13(10-16(27-2)18(15)28-3)19-22-20-21-14(11-17(25)24(20)23-19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,22,23)
InChIKeyZNFSKQFQWGEFIK-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.78
Rot. Bonds5

About 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 4014228) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID4014228
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(-c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc(OC)c1OC
InChIInChI=1S/C20H18N4O4/c1-26-15-9-13(10-16(27-2)18(15)28-3)19-22-20-21-14(11-17(25)24(20)23-19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,22,23)
InChIKeyZNFSKQFQWGEFIK-UHFFFAOYSA-N
XLogP2.78
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 4014228) is 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1cc(-c2nc3nc(-c4ccccc4)cc(=O)n3[nH]2)cc(OC)c1OC.
What is the InChIKey of 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZNFSKQFQWGEFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-26-15-9-13(10-16(27-2)18(15)28-3)19-22-20-21-14(11-17(25)24(20)23-19)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,21,22,23).
What are the key properties of 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 378.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4014228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).