[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate

C25H24N4O3 — CID 2949686

IUPAC[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1
InChIInChI=1S/C25H24N4O3/c1-15-4-6-17(7-5-15)23(31)32-18-10-8-16(9-11-18)22-21-19(12-25(2,3)13-20(21)30)28-24-26-14-27-29(22)24/h4-11,14,22H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyQVLDFZGQHOSFJK-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.46
Rot. Bonds3

About [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate

[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate (PubChem CID 2949686) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate
PubChem CID2949686
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1
InChIInChI=1S/C25H24N4O3/c1-15-4-6-17(7-5-15)23(31)32-18-10-8-16(9-11-18)22-21-19(12-25(2,3)13-20(21)30)28-24-26-14-27-29(22)24/h4-11,14,22H,12-13H2,1-3H3,(H,26,27,28)
InChIKeyQVLDFZGQHOSFJK-UHFFFAOYSA-N
XLogP4.46
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(9R)-9-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 693599
[3-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-nitrobenzoate
CID 3282655
2-[4-[(9S)-6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]phenoxy]-N,N-diethylacetamide
CID 135611358
6,6-dimethyl-9-(4-morpholin-4-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3930311
9-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135825689
6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693031
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
6,6-dimethyl-9-(3-phenoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2952059
2-[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)-2-methoxyphenoxy]acetamide
CID 135851136
(9R)-9-(2,6-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135877707
9-(4-methylphenyl)-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4907247
(9S)-9-(2,4-dichlorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1086582

Frequently Asked Questions

What is the IUPAC name of [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate (CID 2949686) is [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C3C4=C(CC(C)(C)CC4=O)Nc4ncnn43)cc2)cc1.
What is the InChIKey of [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate?
The InChIKey is QVLDFZGQHOSFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-4-6-17(7-5-15)23(31)32-18-10-8-16(9-11-18)22-21-19(12-25(2,3)13-20(21)30)28-24-26-14-27-29(22)24/h4-11,14,22H,12-13H2,1-3H3,(H,26,27,28).
What are the key properties of [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate?
[4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate has a molecular weight of 428.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,6-dimethyl-8-oxo-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 2949686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).