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

C26H30N4O3S — CID 117056775

IUPAC7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(OCCC)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H30N4O3S/c1-4-6-9-17-34-26-27-24(32)23-21-10-7-8-11-22(21)29(18(3)31)25(30(23)28-26)19-12-14-20(15-13-19)33-16-5-2/h7-8,10-15,25H,4-6,9,16-17H2,1-3H3
InChIKeyFUQBWPGXGXBBMY-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.49
Rot. Bonds9

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

7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056775) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056775
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(OCCC)cc1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C26H30N4O3S/c1-4-6-9-17-34-26-27-24(32)23-21-10-7-8-11-22(21)29(18(3)31)25(30(23)28-26)19-12-14-20(15-13-19)33-16-5-2/h7-8,10-15,25H,4-6,9,16-17H2,1-3H3
InChIKeyFUQBWPGXGXBBMY-UHFFFAOYSA-N
XLogP4.49
TPSA82.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056775) is 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCCSc1nc([O-])c2[n+](n1)C(c1ccc(OCCC)cc1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is FUQBWPGXGXBBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-4-6-9-17-34-26-27-24(32)23-21-10-7-8-11-22(21)29(18(3)31)25(30(23)28-26)19-12-14-20(15-13-19)33-16-5-2/h7-8,10-15,25H,4-6,9,16-17H2,1-3H3.
What are the key properties of 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 478.62 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-pentylsulfanyl-6-(4-propoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).