6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H19N5O4S — CID 136940185

IUPAC6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cc([N+](=O)[O-])ccc2OCC)C(=O)N1
InChIInChI=1S/C21H19N5O4S/c1-3-11-31-21-23-20(27)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-12-13(26(28)29)9-10-17(15)30-4-2/h3,5-10,12,19H,1,4,11H2,2H3,(H,23,24,27)
InChIKeyGWSRXRZEBFVURI-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.06
Rot. Bonds6

About 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940185) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940185
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2cc([N+](=O)[O-])ccc2OCC)C(=O)N1
InChIInChI=1S/C21H19N5O4S/c1-3-11-31-21-23-20(27)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-12-13(26(28)29)9-10-17(15)30-4-2/h3,5-10,12,19H,1,4,11H2,2H3,(H,23,24,27)
InChIKeyGWSRXRZEBFVURI-UHFFFAOYSA-N
XLogP2.06
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940185) is 6-(2-ethoxy-5-nitrophenyl)-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-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2cc([N+](=O)[O-])ccc2OCC)C(=O)N1.
What is the InChIKey of 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GWSRXRZEBFVURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-3-11-31-21-23-20(27)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-12-13(26(28)29)9-10-17(15)30-4-2/h3,5-10,12,19H,1,4,11H2,2H3,(H,23,24,27).
What are the key properties of 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 437.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).