7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C26H24FN4O3S+ — CID 136939365

IUPAC7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C26H23FN4O3S/c1-3-4-15-35-26-28-24(33)23-19-7-5-6-8-20(19)30(16(2)32)25(31(23)29-26)22-14-13-21(34-22)17-9-11-18(27)12-10-17/h5-14,25H,3-4,15H2,1-2H3/p+1
InChIKeyNKMUFVQONOENCT-UHFFFAOYSA-O
MW491.57 g/mol
LogP4.93
Rot. Bonds6

About 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939365) has the molecular formula C26H24FN4O3S+ and a molecular weight of 491.57 g/mol. Its IUPAC name is 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939365
Molecular FormulaC26H24FN4O3S+
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C26H23FN4O3S/c1-3-4-15-35-26-28-24(33)23-19-7-5-6-8-20(19)30(16(2)32)25(31(23)29-26)22-14-13-21(34-22)17-9-11-18(27)12-10-17/h5-14,25H,3-4,15H2,1-2H3/p+1
InChIKeyNKMUFVQONOENCT-UHFFFAOYSA-O
XLogP4.93
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
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-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939365) is 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CCCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is NKMUFVQONOENCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23FN4O3S/c1-3-4-15-35-26-28-24(33)23-19-7-5-6-8-20(19)30(16(2)32)25(31(23)29-26)22-14-13-21(34-22)17-9-11-18(27)12-10-17/h5-14,25H,3-4,15H2,1-2H3/p+1.
What are the key properties of 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 491.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-butylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).