9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H27FN4O3S — CID 135793853

IUPAC9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)c1
InChIInChI=1S/C26H27FN4O3S/c1-26(2)12-19-22(20(32)13-26)23(17-11-16(33-3)9-10-21(17)34-4)31-24(28-19)29-25(30-31)35-14-15-7-5-6-8-18(15)27/h5-11,23H,12-14H2,1-4H3,(H,28,29,30)
InChIKeyUASBKPXAQARHEX-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.38
Rot. Bonds6

About 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135793853) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135793853
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC Name9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCOc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)c1
InChIInChI=1S/C26H27FN4O3S/c1-26(2)12-19-22(20(32)13-26)23(17-11-16(33-3)9-10-21(17)34-4)31-24(28-19)29-25(30-31)35-14-15-7-5-6-8-18(15)27/h5-11,23H,12-14H2,1-4H3,(H,28,29,30)
InChIKeyUASBKPXAQARHEX-UHFFFAOYSA-N
XLogP5.38
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-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

(9R)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
(9S)-2-benzylsulfanyl-9-(2-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136695883
2-benzylsulfanyl-9-(2-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4890384
(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806961
(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
9-[4-[(2-chloro-6-fluorophenyl)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 135790118
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
(9R)-2-[(2-chlorophenyl)methylsulfanyl]-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405452
(9S)-6,6-dimethyl-2-methylsulfanyl-9-(2,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136821206
9-(2-fluorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4891190
(9S)-9-(2,3-dimethoxyphenyl)-6,6-dimethyl-2-methylsulfanyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136690483
9-(2,5-dimethoxyphenyl)-2-(4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135776169

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135793853) is 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-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-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(OC)c(C2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4F)nn32)c1.
What is the InChIKey of 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UASBKPXAQARHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-26(2)12-19-22(20(32)13-26)23(17-11-16(33-3)9-10-21(17)34-4)31-24(28-19)29-25(30-31)35-14-15-7-5-6-8-18(15)27/h5-11,23H,12-14H2,1-4H3,(H,28,29,30).
What are the key properties of 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 494.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135793853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).