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

C17H20N4O2S — CID 117057316

IUPAC7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C17H20N4O2S/c1-4-5-10-24-17-18-16(23)15-13-8-6-7-9-14(13)20(12(3)22)11(2)21(15)19-17/h6-9,11H,4-5,10H2,1-3H3
InChIKeyOSYXBSDTYVMXTR-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.28
Rot. Bonds4

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

7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057316) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057316
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCSc1nc([O-])c2[n+](n1)C(C)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C17H20N4O2S/c1-4-5-10-24-17-18-16(23)15-13-8-6-7-9-14(13)20(12(3)22)11(2)21(15)19-17/h6-9,11H,4-5,10H2,1-3H3
InChIKeyOSYXBSDTYVMXTR-UHFFFAOYSA-N
XLogP2.28
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.28
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'}

Analyze 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate with MolForge

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Launch Full Analysis

Related Compounds

7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794
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-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056744
7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058191
7-acetyl-3-butylsulfanyl-6-(4-methoxynaphthalen-1-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056441
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-pentylsulfanyl-6-(2-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056783
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
(6R)-7-acetyl-6-methyl-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188949
7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056161
(6S)-7-acetyl-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187929
7-acetyl-6-(4-acetyloxy-3-methoxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055508

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057316) is 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCSc1nc([O-])c2[n+](n1)C(C)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is OSYXBSDTYVMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-4-5-10-24-17-18-16(23)15-13-8-6-7-9-14(13)20(12(3)22)11(2)21(15)19-17/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-butylsulfanyl-6-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 344.44 g/mol, XLogP of 2.28, 4 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-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).