6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H19FN4OS — CID 16652600

IUPAC6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(CSc2nc3nc4c(cn3n2)C(=O)CC(c2ccc(F)cc2)C4)c1
InChIInChI=1S/C23H19FN4OS/c1-14-3-2-4-15(9-14)13-30-23-26-22-25-20-10-17(16-5-7-18(24)8-6-16)11-21(29)19(20)12-28(22)27-23/h2-9,12,17H,10-11,13H2,1H3
InChIKeyCMTNQJOSYPEVOR-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.78
Rot. Bonds4

About 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 16652600) has the molecular formula C23H19FN4OS and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID16652600
Molecular FormulaC23H19FN4OS
Molecular Weight418.50 g/mol
Exact Mass418.13
IUPAC Name6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1cccc(CSc2nc3nc4c(cn3n2)C(=O)CC(c2ccc(F)cc2)C4)c1
InChIInChI=1S/C23H19FN4OS/c1-14-3-2-4-15(9-14)13-30-23-26-22-25-20-10-17(16-5-7-18(24)8-6-16)11-21(29)19(20)12-28(22)27-23/h2-9,12,17H,10-11,13H2,1H3
InChIKeyCMTNQJOSYPEVOR-UHFFFAOYSA-N
XLogP4.78
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 16652600) is 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1cccc(CSc2nc3nc4c(cn3n2)C(=O)CC(c2ccc(F)cc2)C4)c1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CMTNQJOSYPEVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4OS/c1-14-3-2-4-15(9-14)13-30-23-26-22-25-20-10-17(16-5-7-18(24)8-6-16)11-21(29)19(20)12-28(22)27-23/h2-9,12,17H,10-11,13H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 418.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 16652600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).