9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H22N4O4 — CID 4902943

IUPAC9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C23H22N4O4/c1-30-16-6-3-13(4-7-16)15-9-17-21(19(29)10-15)22(27-23(26-17)24-12-25-27)14-5-8-18(28)20(11-14)31-2/h3-8,11-12,15,22,28H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyWXVOWLFHLDTAFR-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.42
Rot. Bonds4

About 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4902943) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4902943
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C23H22N4O4/c1-30-16-6-3-13(4-7-16)15-9-17-21(19(29)10-15)22(27-23(26-17)24-12-25-27)14-5-8-18(28)20(11-14)31-2/h3-8,11-12,15,22,28H,9-10H2,1-2H3,(H,24,25,26)
InChIKeyWXVOWLFHLDTAFR-UHFFFAOYSA-N
XLogP3.42
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4902943) is 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ncnn2C3c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WXVOWLFHLDTAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-30-16-6-3-13(4-7-16)15-9-17-21(19(29)10-15)22(27-23(26-17)24-12-25-27)14-5-8-18(28)20(11-14)31-2/h3-8,11-12,15,22,28H,9-10H2,1-2H3,(H,24,25,26).
What are the key properties of 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxy-3-methoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4902943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).