9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C28H31BrN4O3S — CID 135806697

About 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135806697) has the molecular formula C28H31BrN4O3S and a molecular weight of 583.55 g/mol. Its IUPAC name is 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135806697
• Molecular Formula: C28H31BrN4O3S
• Molecular Weight: 583.55 g/mol
• Exact Mass: 582.13
• IUPAC Name: 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2
• InChI: InChI=1S/C28H31BrN4O3S/c1-5-12-37-27-31-26-30-20-14-28(2,3)15-21(34)24(20)25(33(26)32-27)18-8-11-22(23(13-18)35-4)36-16-17-6-9-19(29)10-7-17/h6-11,13,25H,5,12,14-16H2,1-4H3,(H,30,31,32)
• InChIKey: IXDLJOCGBBBSCH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.55
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135806697) is 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCCSc1nc2n(n1)C(c1ccc(OCc3ccc(Br)cc3)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2.

What is the InChIKey of 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is IXDLJOCGBBBSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN4O3S/c1-5-12-37-27-31-26-30-20-14-28(2,3)15-21(34)24(20)25(33(26)32-27)18-8-11-22(23(13-18)35-4)36-16-17-6-9-19(29)10-7-17/h6-11,13,25H,5,12,14-16H2,1-4H3,(H,30,31,32).

What are the key properties of 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 583.55 g/mol, XLogP of 6.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-6,6-dimethyl-2-propylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135806697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).