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

C23H26N4O3S — CID 117056744

IUPAC7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(C)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H26N4O3S/c1-4-5-6-9-14-31-23-24-21(29)20-17-10-7-8-11-18(17)26(16(3)28)22(27(20)25-23)19-13-12-15(2)30-19/h7-8,10-13,22H,4-6,9,14H2,1-3H3
InChIKeyUKQBSMPBYMDPGJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.99
Rot. Bonds7

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

7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056744) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056744
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(C)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H26N4O3S/c1-4-5-6-9-14-31-23-24-21(29)20-17-10-7-8-11-18(17)26(16(3)28)22(27(20)25-23)19-13-12-15(2)30-19/h7-8,10-13,22H,4-6,9,14H2,1-3H3
InChIKeyUKQBSMPBYMDPGJ-UHFFFAOYSA-N
XLogP3.99
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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-methyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057316
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-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056064
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-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056161
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-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057386
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057408
6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057182

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056744) is 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(C)o1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is UKQBSMPBYMDPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-4-5-6-9-14-31-23-24-21(29)20-17-10-7-8-11-18(17)26(16(3)28)22(27(20)25-23)19-13-12-15(2)30-19/h7-8,10-13,22H,4-6,9,14H2,1-3H3.
What are the key properties of 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 438.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).