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

C23H23FN4O2S — CID 117056627

IUPAC7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCSc1nc([O-])c2[n+](n1)C(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H23FN4O2S/c1-3-4-7-13-31-23-25-21(30)20-18-11-5-6-12-19(18)27(15(2)29)22(28(20)26-23)16-9-8-10-17(24)14-16/h5-6,8-12,14,22H,3-4,7,13H2,1-2H3
InChIKeyRNIYYPUDSGRFBR-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.84
Rot. Bonds6

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

7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056627) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056627
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCCCCCSc1nc([O-])c2[n+](n1)C(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H23FN4O2S/c1-3-4-7-13-31-23-25-21(30)20-18-11-5-6-12-19(18)27(15(2)29)22(28(20)26-23)16-9-8-10-17(24)14-16/h5-6,8-12,14,22H,3-4,7,13H2,1-2H3
InChIKeyRNIYYPUDSGRFBR-UHFFFAOYSA-N
XLogP3.84
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.84
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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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056627) is 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CCCCCSc1nc([O-])c2[n+](n1)C(c1cccc(F)c1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is RNIYYPUDSGRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-3-4-7-13-31-23-25-21(30)20-18-11-5-6-12-19(18)27(15(2)29)22(28(20)26-23)16-9-8-10-17(24)14-16/h5-6,8-12,14,22H,3-4,7,13H2,1-2H3.
What are the key properties of 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 438.53 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(3-fluorophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).