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

C22H21F3N4O3S — CID 60540918

IUPAC4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCc3cccc(OCC(F)(F)F)c3)nnc12
InChIInChI=1S/C22H21F3N4O3S/c1-31-11-5-10-28-19(30)17-8-2-3-9-18(17)29-20(28)26-27-21(29)33-13-15-6-4-7-16(12-15)32-14-22(23,24)25/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeyCCDHYISQLWKNKR-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.31
Rot. Bonds9

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

4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60540918) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60540918
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCc3cccc(OCC(F)(F)F)c3)nnc12
InChIInChI=1S/C22H21F3N4O3S/c1-31-11-5-10-28-19(30)17-8-2-3-9-18(17)29-20(28)26-27-21(29)33-13-15-6-4-7-16(12-15)32-14-22(23,24)25/h2-4,6-9,12H,5,10-11,13-14H2,1H3
InChIKeyCCDHYISQLWKNKR-UHFFFAOYSA-N
XLogP4.31
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.31
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-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
4-(3-methoxypropyl)-1-[(1-methylimidazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60565027
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
1-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573524
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
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-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463
4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60540918) is 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SCc3cccc(OCC(F)(F)F)c3)nnc12.
What is the InChIKey of 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is CCDHYISQLWKNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-31-11-5-10-28-19(30)17-8-2-3-9-18(17)29-20(28)26-27-21(29)33-13-15-6-4-7-16(12-15)32-14-22(23,24)25/h2-4,6-9,12H,5,10-11,13-14H2,1H3.
What are the key properties of 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 478.50 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60540918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).