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

C22H21ClN4O2S — CID 117057794

IUPAC7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H21ClN4O2S/c1-3-4-12-30-22-24-20(29)19-17-10-5-6-11-18(17)26(14(2)28)21(27(19)25-22)15-8-7-9-16(23)13-15/h5-11,13,21H,3-4,12H2,1-2H3
InChIKeyRCIVXEOQULSKQX-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.96
Rot. Bonds5

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

7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057794) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057794
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C22H21ClN4O2S/c1-3-4-12-30-22-24-20(29)19-17-10-5-6-11-18(17)26(14(2)28)21(27(19)25-22)15-8-7-9-16(23)13-15/h5-11,13,21H,3-4,12H2,1-2H3
InChIKeyRCIVXEOQULSKQX-UHFFFAOYSA-N
XLogP3.96
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 117056186
CID 117056186
CID 117056250
CID 117056250
CID 117056264
CID 117056264
CID 117056438
CID 117056438
CID 117056483
CID 117056483
CID 117056574
CID 117056574
CID 117056619
CID 117056619
CID 117056627
CID 117056627
CID 117056629
CID 117056629
CID 117056704
CID 117056704
CID 117056708
CID 117056708
CID 117056714
CID 117056714

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057794) is 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCSc1nc([O-])c2[n+](n1)C(c1cccc(Cl)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is RCIVXEOQULSKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-3-4-12-30-22-24-20(29)19-17-10-5-6-11-18(17)26(14(2)28)21(27(19)25-22)15-8-7-9-16(23)13-15/h5-11,13,21H,3-4,12H2,1-2H3.
What are the key properties of 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 440.96 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).