4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H20N4O3S — CID 41432474

IUPAC4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIInChI=1S/C21H20N4O3S/c1-28-13-7-12-24-19(27)16-10-5-6-11-17(16)25-20(24)22-23-21(25)29-14-18(26)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3
InChIKeyNIQUURYFXVWVJA-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.06
Rot. Bonds8

About 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 41432474) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID41432474
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIInChI=1S/C21H20N4O3S/c1-28-13-7-12-24-19(27)16-10-5-6-11-17(16)25-20(24)22-23-21(25)29-14-18(26)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3
InChIKeyNIQUURYFXVWVJA-UHFFFAOYSA-N
XLogP3.06
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(9H-fluoren-3-yl)-2-oxoethyl]sulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432307
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
4-butyl-1-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516972
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
CID 55841015
4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891
1-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16511864
N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
CID 55484458
4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565027
4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 41432474) is 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12.
What is the InChIKey of 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is NIQUURYFXVWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-28-13-7-12-24-19(27)16-10-5-6-11-17(16)25-20(24)22-23-21(25)29-14-18(26)15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3.
What are the key properties of 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 408.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 41432474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).