2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H26Cl2N4O4 — CID 135856222

IUPAC2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(Cl)cc4Cl)nn32)cc(OC)c1OC
InChIInChI=1S/C26H26Cl2N4O4/c1-26(2)11-17-21(18(33)12-26)22(13-8-19(34-3)23(36-5)20(9-13)35-4)32-25(29-17)30-24(31-32)15-7-6-14(27)10-16(15)28/h6-10,22H,11-12H2,1-5H3,(H,29,30,31)
InChIKeyVDPOEPNWDHGCFT-UHFFFAOYSA-N
MW529.42 g/mol
LogP5.94
Rot. Bonds5

About 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135856222) has the molecular formula C26H26Cl2N4O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135856222
Molecular FormulaC26H26Cl2N4O4
Molecular Weight529.42 g/mol
Exact Mass528.13
IUPAC Name2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(Cl)cc4Cl)nn32)cc(OC)c1OC
InChIInChI=1S/C26H26Cl2N4O4/c1-26(2)11-17-21(18(33)12-26)22(13-8-19(34-3)23(36-5)20(9-13)35-4)32-25(29-17)30-24(31-32)15-7-6-14(27)10-16(15)28/h6-10,22H,11-12H2,1-5H3,(H,29,30,31)
InChIKeyVDPOEPNWDHGCFT-UHFFFAOYSA-N
XLogP5.94
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

2-(2-chlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135755885
(9R)-9-(4-fluorophenyl)-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136712383
(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674566
6,6-dimethyl-9-pyridin-3-yl-2-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772554
2-(3-chlorophenyl)-9-(4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135765736
2-(2-methoxyphenyl)-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135700234
9-(2,3-dimethoxyphenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135592086
9-(4-bromophenyl)-2-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135704120
9-(3,4-dimethoxyphenyl)-2-(3,5-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554147
2-(2,4-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135678003
2-(2-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135822982
2,9-bis(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135769199

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135856222) is 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccc(Cl)cc4Cl)nn32)cc(OC)c1OC.
What is the InChIKey of 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is VDPOEPNWDHGCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O4/c1-26(2)11-17-21(18(33)12-26)22(13-8-19(34-3)23(36-5)20(9-13)35-4)32-25(29-17)30-24(31-32)15-7-6-14(27)10-16(15)28/h6-10,22H,11-12H2,1-5H3,(H,29,30,31).
What are the key properties of 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 529.42 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135856222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).