1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H24N4O2S — CID 112784987

IUPAC1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCSc1nnc2n(-c3ccccc3C(C)C)c(=O)c3ccccc3n12
InChIInChI=1S/C22H24N4O2S/c1-4-28-13-14-29-22-24-23-21-25(18-11-7-5-9-16(18)15(2)3)20(27)17-10-6-8-12-19(17)26(21)22/h5-12,15H,4,13-14H2,1-3H3
InChIKeyDNDIXBWVMYUFSG-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.29
Rot. Bonds7

About 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 112784987) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID112784987
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCOCCSc1nnc2n(-c3ccccc3C(C)C)c(=O)c3ccccc3n12
InChIInChI=1S/C22H24N4O2S/c1-4-28-13-14-29-22-24-23-21-25(18-11-7-5-9-16(18)15(2)3)20(27)17-10-6-8-12-19(17)26(21)22/h5-12,15H,4,13-14H2,1-3H3
InChIKeyDNDIXBWVMYUFSG-UHFFFAOYSA-N
XLogP4.29
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

N,N-dimethyl-2-[[5-oxo-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 31655037
1-[(4-aminoquinazolin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38932191
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32827070
1-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60546705
1-[(8-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112784974
1-(2-ethoxyethylsulfanyl)-4-[(2-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 7981473
1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775671
4-(2,6-dimethylphenyl)-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 5027596
1-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55579067
4-butyl-1-(2-propan-2-yloxyethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603707
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
4-butyl-1-[2-(4-ethoxyphenoxy)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516902

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 112784987) is 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCOCCSc1nnc2n(-c3ccccc3C(C)C)c(=O)c3ccccc3n12.
What is the InChIKey of 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is DNDIXBWVMYUFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-4-28-13-14-29-22-24-23-21-25(18-11-7-5-9-16(18)15(2)3)20(27)17-10-6-8-12-19(17)26(21)22/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 408.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethylsulfanyl)-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 112784987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).