2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H26N4O3 — CID 135670492

IUPAC2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C24H26N4O3/c1-5-30-16-9-7-15(8-10-16)22-26-23-25-17-12-24(3,4)13-18(29)20(17)21(28(23)27-22)19-11-6-14(2)31-19/h6-11,21H,5,12-13H2,1-4H3,(H,25,26,27)
InChIKeyCAVALHBDQAKAIU-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.90
Rot. Bonds4

About 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135670492) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135670492
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1ccc(-c2nc3n(n2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N3)cc1
InChIInChI=1S/C24H26N4O3/c1-5-30-16-9-7-15(8-10-16)22-26-23-25-17-12-24(3,4)13-18(29)20(17)21(28(23)27-22)19-11-6-14(2)31-19/h6-11,21H,5,12-13H2,1-4H3,(H,25,26,27)
InChIKeyCAVALHBDQAKAIU-UHFFFAOYSA-N
XLogP4.90
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

2-(4-tert-butylphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135832309
6,6-dimethyl-9-(5-methylfuran-2-yl)-2-pyridin-4-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135581087
9-(2-ethoxyphenyl)-2-(4-ethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135823237
(9S)-9-(4-butoxyphenyl)-6,6-dimethyl-2-phenyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135952057
2-(3-hydroxypropyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135832417
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
2-(4-hydroxyphenyl)-9-(5-methylfuran-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135549020
(9S)-2-(4-hydroxyphenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753781
(9R)-9-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935424
(9S)-9-(2-methoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712358
(9R)-2-(4-ethoxyphenyl)-9-(4-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136753733
(9S)-9-(2,3-dimethoxyphenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135935429

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135670492) is 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(-c2nc3n(n2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CAVALHBDQAKAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-5-30-16-9-7-15(8-10-16)22-26-23-25-17-12-24(3,4)13-18(29)20(17)21(28(23)27-22)19-11-6-14(2)31-19/h6-11,21H,5,12-13H2,1-4H3,(H,25,26,27).
What are the key properties of 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6,6-dimethyl-9-(5-methylfuran-2-yl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135670492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).