1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H21FN4O2S — CID 31197610

IUPAC1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCCCOc3ccc(F)cc3)nnc12
InChIInChI=1S/C25H21FN4O2S/c1-17-7-2-4-9-21(17)29-23(31)20-8-3-5-10-22(20)30-24(29)27-28-25(30)33-16-6-15-32-19-13-11-18(26)12-14-19/h2-5,7-14H,6,15-16H2,1H3
InChIKeySWBSXFVXPAKLAA-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.04
Rot. Bonds7

About 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 31197610) has the molecular formula C25H21FN4O2S and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID31197610
Molecular FormulaC25H21FN4O2S
Molecular Weight460.53 g/mol
Exact Mass460.14
IUPAC Name1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccccc1-n1c(=O)c2ccccc2n2c(SCCCOc3ccc(F)cc3)nnc12
InChIInChI=1S/C25H21FN4O2S/c1-17-7-2-4-9-21(17)29-23(31)20-8-3-5-10-22(20)30-24(29)27-28-25(30)33-16-6-15-32-19-13-11-18(26)12-14-19/h2-5,7-14H,6,15-16H2,1H3
InChIKeySWBSXFVXPAKLAA-UHFFFAOYSA-N
XLogP5.04
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849
1-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4828401
4-(2,6-dimethylphenyl)-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 5027596
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
4-(2-methylphenyl)-1-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 40574532
1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775671
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-propan-2-ylacetamide
CID 40574524
4-(2,3-dimethylphenyl)-1-[1-(4-fluorophenyl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24501111
N-(2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 29312344
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
4-(4-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60564815

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 31197610) is 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCCCOc3ccc(F)cc3)nnc12.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is SWBSXFVXPAKLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O2S/c1-17-7-2-4-9-21(17)29-23(31)20-8-3-5-10-22(20)30-24(29)27-28-25(30)33-16-6-15-32-19-13-11-18(26)12-14-19/h2-5,7-14H,6,15-16H2,1H3.
What are the key properties of 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 460.53 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propylsulfanyl]-4-(2-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 31197610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).