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

C20H18N4O2S — CID 136940259

IUPAC6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cccc(OC)c2)C(=O)N1
InChIInChI=1S/C20H18N4O2S/c1-3-11-27-20-22-19(25)17-15-9-4-5-10-16(15)21-18(24(17)23-20)13-7-6-8-14(12-13)26-2/h3-10,12,18H,1,11H2,2H3,(H,22,23,25)
InChIKeyQZTJUCJIAUOEIE-UHFFFAOYSA-N
MW378.46 g/mol
LogP1.76
Rot. Bonds4

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

6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940259) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940259
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cccc(OC)c2)C(=O)N1
InChIInChI=1S/C20H18N4O2S/c1-3-11-27-20-22-19(25)17-15-9-4-5-10-16(15)21-18(24(17)23-20)13-7-6-8-14(12-13)26-2/h3-10,12,18H,1,11H2,2H3,(H,22,23,25)
InChIKeyQZTJUCJIAUOEIE-UHFFFAOYSA-N
XLogP1.76
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940259) is 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2cccc(OC)c2)C(=O)N1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is QZTJUCJIAUOEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-3-11-27-20-22-19(25)17-15-9-4-5-10-16(15)21-18(24(17)23-20)13-7-6-8-14(12-13)26-2/h3-10,12,18H,1,11H2,2H3,(H,22,23,25).
What are the key properties of 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 378.46 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).