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

C19H15FN4OS — CID 136938892

IUPAC6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccccc2F)C(=O)N1
InChIInChI=1S/C19H15FN4OS/c1-2-11-26-19-22-18(25)16-13-8-4-6-10-15(13)21-17(24(16)23-19)12-7-3-5-9-14(12)20/h2-10,17H,1,11H2,(H,22,23,25)
InChIKeyQIYWRCPDRLEVOV-UHFFFAOYSA-N
MW366.42 g/mol
LogP1.89
Rot. Bonds3

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

6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938892) has the molecular formula C19H15FN4OS and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938892
Molecular FormulaC19H15FN4OS
Molecular Weight366.42 g/mol
Exact Mass366.10
IUPAC Name6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccccc2F)C(=O)N1
InChIInChI=1S/C19H15FN4OS/c1-2-11-26-19-22-18(25)16-13-8-4-6-10-15(13)21-17(24(16)23-19)12-7-3-5-9-14(12)20/h2-10,17H,1,11H2,(H,22,23,25)
InChIKeyQIYWRCPDRLEVOV-UHFFFAOYSA-N
XLogP1.89
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938892) is 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2ccccc2F)C(=O)N1.
What is the InChIKey of 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QIYWRCPDRLEVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4OS/c1-2-11-26-19-22-18(25)16-13-8-4-6-10-15(13)21-17(24(16)23-19)12-7-3-5-9-14(12)20/h2-10,17H,1,11H2,(H,22,23,25).
What are the key properties of 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 366.42 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).