7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C22H20N4O4S — CID 117057962

IUPAC7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1ccc(OC(C)=O)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H20N4O4S/c1-4-31-22-23-20(29)19-17-7-5-6-8-18(17)25(13(2)27)21(26(19)24-22)15-9-11-16(12-10-15)30-14(3)28/h5-12,21H,4H2,1-3H3
InChIKeyLOTAFAGZERDBCX-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.46
Rot. Bonds4

About 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057962) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057962
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCSc1nc([O-])c2[n+](n1)C(c1ccc(OC(C)=O)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H20N4O4S/c1-4-31-22-23-20(29)19-17-7-5-6-8-18(17)25(13(2)27)21(26(19)24-22)15-9-11-16(12-10-15)30-14(3)28/h5-12,21H,4H2,1-3H3
InChIKeyLOTAFAGZERDBCX-UHFFFAOYSA-N
XLogP2.46
TPSA99.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-acetyl-6-(4-acetyloxy-3-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055508
[4-[(6R)-7-acetyl-3-ethylsulfanyl-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-6-yl]phenyl] acetate
CID 137188827
7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056775
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
7-acetyl-6-(5-acetyloxy-2-bromophenyl)-3-benzylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057536
7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056064
7-acetyl-6-(5-bromo-2-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057824
7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057675
7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057316
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057176
(6S)-7-acetyl-6-(4-ethoxyphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188884
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056441

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057962) is 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCSc1nc([O-])c2[n+](n1)C(c1ccc(OC(C)=O)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is LOTAFAGZERDBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-4-31-22-23-20(29)19-17-7-5-6-8-18(17)25(13(2)27)21(26(19)24-22)15-9-11-16(12-10-15)30-14(3)28/h5-12,21H,4H2,1-3H3.
What are the key properties of 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 436.49 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).