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

C18H20N6O2S — CID 60565027

IUPAC4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCc3nccn3C)nnc12
InChIInChI=1S/C18H20N6O2S/c1-22-10-8-19-15(22)12-27-18-21-20-17-23(9-5-11-26-2)16(25)13-6-3-4-7-14(13)24(17)18/h3-4,6-8,10H,5,9,11-12H2,1-2H3
InChIKeyFFAJONUNZNOAQD-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.11
Rot. Bonds7

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

4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60565027) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60565027
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCc3nccn3C)nnc12
InChIInChI=1S/C18H20N6O2S/c1-22-10-8-19-15(22)12-27-18-21-20-17-23(9-5-11-26-2)16(25)13-6-3-4-7-14(13)24(17)18/h3-4,6-8,10H,5,9,11-12H2,1-2H3
InChIKeyFFAJONUNZNOAQD-UHFFFAOYSA-N
XLogP2.11
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylimidazol-2-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565045
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30241070
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432474
4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776
1-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573524
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-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540918
1-[(5-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565048
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60565027) is 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCc3nccn3C)nnc12.
What is the InChIKey of 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is FFAJONUNZNOAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-22-10-8-19-15(22)12-27-18-21-20-17-23(9-5-11-26-2)16(25)13-6-3-4-7-14(13)24(17)18/h3-4,6-8,10H,5,9,11-12H2,1-2H3.
What are the key properties of 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 384.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60565027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).