9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H27BrN4O2S — CID 135696245

IUPAC9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(SCC)nn21
InChIInChI=1S/C22H27BrN4O2S/c1-5-9-29-17-8-7-13(23)10-14(17)19-18-15(11-22(3,4)12-16(18)28)24-20-25-21(30-6-2)26-27(19)20/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,24,25,26)
InChIKeyPWNVHRWBSRZJEX-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.60
Rot. Bonds6

About 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135696245) has the molecular formula C22H27BrN4O2S and a molecular weight of 491.46 g/mol. Its IUPAC name is 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135696245
Molecular FormulaC22H27BrN4O2S
Molecular Weight491.46 g/mol
Exact Mass490.10
IUPAC Name9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(SCC)nn21
InChIInChI=1S/C22H27BrN4O2S/c1-5-9-29-17-8-7-13(23)10-14(17)19-18-15(11-22(3,4)12-16(18)28)24-20-25-21(30-6-2)26-27(19)20/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,24,25,26)
InChIKeyPWNVHRWBSRZJEX-UHFFFAOYSA-N
XLogP5.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807581
9-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135807530
9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790137
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135689662
9-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135790143
9-(3,4-diethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696110
9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696152
9-(5-bromo-2-butoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135826054
(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
propyl 7-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695656
2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696138

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135696245) is 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(SCC)nn21.
What is the InChIKey of 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PWNVHRWBSRZJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2S/c1-5-9-29-17-8-7-13(23)10-14(17)19-18-15(11-22(3,4)12-16(18)28)24-20-25-21(30-6-2)26-27(19)20/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,24,25,26).
What are the key properties of 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 491.46 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-bromo-2-propoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).