3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one

C19H16IN5O2S — CID 135426744

IUPAC3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one
SMILESO=C1CNN=C(CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)N1
InChIInChI=1S/C19H16IN5O2S/c20-13-6-7-15-14(8-13)18(27)25(10-12-4-2-1-3-5-12)19(22-15)28-11-16-23-17(26)9-21-24-16/h1-8,21H,9-11H2,(H,23,24,26)
InChIKeyYZGXSJNQTHPFLH-UHFFFAOYSA-N
MW505.34 g/mol
LogP2.17
Rot. Bonds5

About 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one

3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 135426744) has the molecular formula C19H16IN5O2S and a molecular weight of 505.34 g/mol. Its IUPAC name is 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one
PubChem CID135426744
Molecular FormulaC19H16IN5O2S
Molecular Weight505.34 g/mol
Exact Mass505.01
IUPAC Name3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one
SMILESO=C1CNN=C(CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)N1
InChIInChI=1S/C19H16IN5O2S/c20-13-6-7-15-14(8-13)18(27)25(10-12-4-2-1-3-5-12)19(22-15)28-11-16-23-17(26)9-21-24-16/h1-8,21H,9-11H2,(H,23,24,26)
InChIKeyYZGXSJNQTHPFLH-UHFFFAOYSA-N
XLogP2.17
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-benzyl-6-iodo-2-[(E)-2-oxo-4-phenylbut-3-enyl]sulfanylquinazolin-4-one
CID 5471980
3-benzyl-2-[2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3274004
3-benzyl-2-[(3-methoxyphenyl)methylsulfanyl]benzo[g]quinazolin-4-one
CID 155522820
6-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479096
2-[(2,6-dichlorophenyl)methylsulfanyl]-3-[(4-fluorophenyl)methyl]quinazolin-4-one
CID 4587733
3-benzyl-6-methyl-2-[(3,4,5-trimethoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134151852
3-benzyl-2-(3,3-dihydroxypropylsulfanyl)-6-methylquinazolin-4-one
CID 46886544
3-[(4-fluorophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 3609799
3-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 7227460
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
3-benzyl-2-benzylsulfanyl-6-[2-(diethylamino)ethoxy]quinazolin-4-one
CID 162670237
3-benzyl-2-[2-(1H-indol-3-yl)ethenyl]-6-iodoquinazolin-4-one
CID 3313252

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one (CID 135426744) is 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one is O=C1CNN=C(CSc2nc3ccc(I)cc3c(=O)n2Cc2ccccc2)N1.
What is the InChIKey of 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is YZGXSJNQTHPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16IN5O2S/c20-13-6-7-15-14(8-13)18(27)25(10-12-4-2-1-3-5-12)19(22-15)28-11-16-23-17(26)9-21-24-16/h1-8,21H,9-11H2,(H,23,24,26).
What are the key properties of 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one?
3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 505.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-iodo-2-[(5-oxo-4,6-dihydro-1H-1,2,4-triazin-3-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 135426744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).