3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H15FN4OS — CID 136939628

IUPAC3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C18H15FN4OS/c1-2-25-18-21-17(24)15-13-8-3-4-9-14(13)20-16(23(15)22-18)11-6-5-7-12(19)10-11/h3-10,16H,2H2,1H3,(H,21,22,24)
InChIKeyFLWMTPMSHXTAJD-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.72
Rot. Bonds2

About 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939628) has the molecular formula C18H15FN4OS and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939628
Molecular FormulaC18H15FN4OS
Molecular Weight354.41 g/mol
Exact Mass354.10
IUPAC Name3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C18H15FN4OS/c1-2-25-18-21-17(24)15-13-8-3-4-9-14(13)20-16(23(15)22-18)11-6-5-7-12(19)10-11/h3-10,16H,2H2,1H3,(H,21,22,24)
InChIKeyFLWMTPMSHXTAJD-UHFFFAOYSA-N
XLogP1.72
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939628) is 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2cccc(F)c2)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FLWMTPMSHXTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4OS/c1-2-25-18-21-17(24)15-13-8-3-4-9-14(13)20-16(23(15)22-18)11-6-5-7-12(19)10-11/h3-10,16H,2H2,1H3,(H,21,22,24).
What are the key properties of 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 354.41 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).