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

C15H16N4OS — CID 136938928

IUPAC6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2CC)C(=O)N1
InChIInChI=1S/C15H16N4OS/c1-3-9-21-15-17-14(20)13-10-7-5-6-8-11(10)16-12(4-2)19(13)18-15/h3,5-8,12H,1,4,9H2,2H3,(H,17,18,20)
InChIKeyCIZVLOPYKZRXBU-UHFFFAOYSA-N
MW300.39 g/mol
LogP0.79
Rot. Bonds3

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

6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938928) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938928
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2CC)C(=O)N1
InChIInChI=1S/C15H16N4OS/c1-3-9-21-15-17-14(20)13-10-7-5-6-8-11(10)16-12(4-2)19(13)18-15/h3,5-8,12H,1,4,9H2,2H3,(H,17,18,20)
InChIKeyCIZVLOPYKZRXBU-UHFFFAOYSA-N
XLogP0.79
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 50.79
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-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938928) is 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2CC)C(=O)N1.
What is the InChIKey of 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CIZVLOPYKZRXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-3-9-21-15-17-14(20)13-10-7-5-6-8-11(10)16-12(4-2)19(13)18-15/h3,5-8,12H,1,4,9H2,2H3,(H,17,18,20).
What are the key properties of 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 300.39 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).