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

C16H14N4OS — CID 3161782

IUPAC2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3
InChIInChI=1S/C16H14N4OS/c1-22-16-18-15-17-13-7-11(10-5-3-2-4-6-10)8-14(21)12(13)9-20(15)19-16/h2-6,9,11H,7-8H2,1H3
InChIKeyWORTWKUTRHMYIY-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.76
Rot. Bonds2

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

2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 3161782) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID3161782
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3
InChIInChI=1S/C16H14N4OS/c1-22-16-18-15-17-13-7-11(10-5-3-2-4-6-10)8-14(21)12(13)9-20(15)19-16/h2-6,9,11H,7-8H2,1H3
InChIKeyWORTWKUTRHMYIY-UHFFFAOYSA-N
XLogP2.76
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 3161782) is 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CSc1nc2nc3c(cn2n1)C(=O)CC(c1ccccc1)C3.
What is the InChIKey of 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is WORTWKUTRHMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c1-22-16-18-15-17-13-7-11(10-5-3-2-4-6-10)8-14(21)12(13)9-20(15)19-16/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 310.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 3161782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).