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

C22H20N4O3 — CID 4306819

IUPAC9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)C(c2cccc(O)c2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C22H20N4O3/c1-29-16-10-8-13(9-11-16)21-24-22-23-17-6-3-7-18(28)19(17)20(26(22)25-21)14-4-2-5-15(27)12-14/h2,4-5,8-12,20,27H,3,6-7H2,1H3,(H,23,24,25)
InChIKeyLBISDBYGCLSVGT-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.68
Rot. Bonds3

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

9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4306819) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4306819
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(-c2nc3n(n2)C(c2cccc(O)c2)C2=C(CCCC2=O)N3)cc1
InChIInChI=1S/C22H20N4O3/c1-29-16-10-8-13(9-11-16)21-24-22-23-17-6-3-7-18(28)19(17)20(26(22)25-21)14-4-2-5-15(27)12-14/h2,4-5,8-12,20,27H,3,6-7H2,1H3,(H,23,24,25)
InChIKeyLBISDBYGCLSVGT-UHFFFAOYSA-N
XLogP3.68
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4306819) is 9-(3-hydroxyphenyl)-2-(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-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(-c2nc3n(n2)C(c2cccc(O)c2)C2=C(CCCC2=O)N3)cc1.
What is the InChIKey of 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is LBISDBYGCLSVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-29-16-10-8-13(9-11-16)21-24-22-23-17-6-3-7-18(28)19(17)20(26(22)25-21)14-4-2-5-15(27)12-14/h2,4-5,8-12,20,27H,3,6-7H2,1H3,(H,23,24,25).
What are the key properties of 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 388.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4306819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).