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

C19H15F3N4OS — CID 1434463

IUPAC4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIInChI=1S/C19H15F3N4OS/c1-2-25-16(27)14-5-3-4-6-15(14)26-17(25)23-24-18(26)28-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyOFUZHYLZBLDDHQ-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.38
Rot. Bonds4

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

4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 1434463) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID1434463
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCCn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIInChI=1S/C19H15F3N4OS/c1-2-25-16(27)14-5-3-4-6-15(14)26-17(25)23-24-18(26)28-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3
InChIKeyOFUZHYLZBLDDHQ-UHFFFAOYSA-N
XLogP4.38
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-[(4-fluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298524
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
1-[(3,4-dichlorophenyl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4804881
1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
1-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2482977
4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226813
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298498
1-[(3-fluorophenyl)methylsulfanyl]-4-(2-phenylethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 50773876
4-prop-2-enyl-1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2483019
4-(3-methoxypropyl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60540918
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
1-[(3-methylphenyl)methylsulfanyl]-4-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298502

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 1434463) is 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12.
What is the InChIKey of 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is OFUZHYLZBLDDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-2-25-16(27)14-5-3-4-6-15(14)26-17(25)23-24-18(26)28-11-12-7-9-13(10-8-12)19(20,21)22/h3-10H,2,11H2,1H3.
What are the key properties of 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 1434463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).