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

C21H20F2N4O2S — CID 60540888

IUPAC1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SC(C)c3cc(F)ccc3F)nnc12
InChIInChI=1S/C21H20F2N4O2S/c1-13(16-12-14(22)8-9-17(16)23)30-21-25-24-20-26(10-5-11-29-2)19(28)15-6-3-4-7-18(15)27(20)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChIKeyMZRLAANNOLBYCI-UHFFFAOYSA-N
MW430.48 g/mol
LogP4.21
Rot. Bonds7

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

1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 60540888) has the molecular formula C21H20F2N4O2S and a molecular weight of 430.48 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID60540888
Molecular FormulaC21H20F2N4O2S
Molecular Weight430.48 g/mol
Exact Mass430.13
IUPAC Name1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCOCCCn1c(=O)c2ccccc2n2c(SC(C)c3cc(F)ccc3F)nnc12
InChIInChI=1S/C21H20F2N4O2S/c1-13(16-12-14(22)8-9-17(16)23)30-21-25-24-20-26(10-5-11-29-2)19(28)15-6-3-4-7-18(15)27(20)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3
InChIKeyMZRLAANNOLBYCI-UHFFFAOYSA-N
XLogP4.21
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60513508
1-[1-(2-chlorophenyl)ethylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4822891
1-[1-[4-(difluoromethoxy)phenyl]ethylsulfanyl]-4-(3-ethoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60585490
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432474
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540918
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-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776
4-butyl-1-[3-(4-fluorophenoxy)propylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516849

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 60540888) is 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is COCCCn1c(=O)c2ccccc2n2c(SC(C)c3cc(F)ccc3F)nnc12.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is MZRLAANNOLBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2S/c1-13(16-12-14(22)8-9-17(16)23)30-21-25-24-20-26(10-5-11-29-2)19(28)15-6-3-4-7-18(15)27(20)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3.
What are the key properties of 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 430.48 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)ethylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 60540888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).