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

C24H23FN4O2S — CID 4100785

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nn1C2c1cccc(O)c1
InChIInChI=1S/C24H23FN4O2S/c1-24(2)11-18-20(19(31)12-24)21(14-7-5-8-16(30)10-14)29-22(26-18)27-23(28-29)32-13-15-6-3-4-9-17(15)25/h3-10,21,30H,11-13H2,1-2H3,(H,26,27,28)
InChIKeyAJPTYSDQUALLID-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.07
Rot. Bonds4

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

2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 4100785) has the molecular formula C24H23FN4O2S and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID4100785
Molecular FormulaC24H23FN4O2S
Molecular Weight450.54 g/mol
Exact Mass450.15
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nn1C2c1cccc(O)c1
InChIInChI=1S/C24H23FN4O2S/c1-24(2)11-18-20(19(31)12-24)21(14-7-5-8-16(30)10-14)29-22(26-18)27-23(28-29)32-13-15-6-3-4-9-17(15)25/h3-10,21,30H,11-13H2,1-2H3,(H,26,27,28)
InChIKeyAJPTYSDQUALLID-UHFFFAOYSA-N
XLogP5.07
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 4100785) is 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3ccccc3F)nn1C2c1cccc(O)c1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is AJPTYSDQUALLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S/c1-24(2)11-18-20(19(31)12-24)21(14-7-5-8-16(30)10-14)29-22(26-18)27-23(28-29)32-13-15-6-3-4-9-17(15)25/h3-10,21,30H,11-13H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 450.54 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-9-(3-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 4100785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).