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

C16H13FN4OS — CID 16652598

IUPAC6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3
InChIInChI=1S/C16H13FN4OS/c1-23-16-19-15-18-13-6-10(9-2-4-11(17)5-3-9)7-14(22)12(13)8-21(15)20-16/h2-5,8,10H,6-7H2,1H3
InChIKeyKDINRMHVTWDXPH-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.90
Rot. Bonds2

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

6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 16652598) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID16652598
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3
InChIInChI=1S/C16H13FN4OS/c1-23-16-19-15-18-13-6-10(9-2-4-11(17)5-3-9)7-14(22)12(13)8-21(15)20-16/h2-5,8,10H,6-7H2,1H3
InChIKeyKDINRMHVTWDXPH-UHFFFAOYSA-N
XLogP2.90
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.90
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-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 16652598) is 6-(4-fluorophenyl)-2-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-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccc(F)cc1)C3.
What is the InChIKey of 6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is KDINRMHVTWDXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-23-16-19-15-18-13-6-10(9-2-4-11(17)5-3-9)7-14(22)12(13)8-21(15)20-16/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 328.37 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-methylsulfanyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 16652598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).