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

C25H26N4O2 — CID 5021586

IUPAC9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CC(c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C25H26N4O2/c1-15(2)16-4-6-17(7-5-16)19-12-21-23(22(30)13-19)24(29-25(28-21)26-14-27-29)18-8-10-20(31-3)11-9-18/h4-11,14-15,19,24H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyBPNPPKAUJMXPGH-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.83
Rot. Bonds4

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

9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 5021586) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID5021586
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(C2C3=C(CC(c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)cc1
InChIInChI=1S/C25H26N4O2/c1-15(2)16-4-6-17(7-5-16)19-12-21-23(22(30)13-19)24(29-25(28-21)26-14-27-29)18-8-10-20(31-3)11-9-18/h4-11,14-15,19,24H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyBPNPPKAUJMXPGH-UHFFFAOYSA-N
XLogP4.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

6-(2,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160613
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913566
methyl 4-[(6R,9R)-6-(4-methoxyphenyl)-8-oxo-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]benzoate
CID 136785953
(6R,9S)-9-(3,5-difluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783583
(6S,9S)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913629
9-(3-fluorophenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4906850
(6S,9S)-9-(3-hydroxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135787561
(6S,9S)-9-(4-methoxyphenyl)-6-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772305
(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611420
(6S,9R)-9-(4-methoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611451
(6S,9R)-9-(2,3-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136785944
(6R,9R)-9-(4-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136749510

Frequently Asked Questions

What is the IUPAC name of 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 5021586) is 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C2C3=C(CC(c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is BPNPPKAUJMXPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-15(2)16-4-6-17(7-5-16)19-12-21-23(22(30)13-19)24(29-25(28-21)26-14-27-29)18-8-10-20(31-3)11-9-18/h4-11,14-15,19,24H,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.51 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 5021586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).