(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate

C19H13F3N4O3S — CID 24501198

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(SC(F)(F)F)cc3)nnc12
InChIInChI=1S/C19H13F3N4O3S/c1-25-16(27)13-4-2-3-5-14(13)26-15(23-24-18(25)26)10-29-17(28)11-6-8-12(9-7-11)30-19(20,21)22/h2-9H,10H2,1H3
InChIKeyJYYXXCNQTLYLAH-UHFFFAOYSA-N
MW434.40 g/mol
LogP3.55
Rot. Bonds4

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate (PubChem CID 24501198) has the molecular formula C19H13F3N4O3S and a molecular weight of 434.40 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate
PubChem CID24501198
Molecular FormulaC19H13F3N4O3S
Molecular Weight434.40 g/mol
Exact Mass434.07
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(SC(F)(F)F)cc3)nnc12
InChIInChI=1S/C19H13F3N4O3S/c1-25-16(27)13-4-2-3-5-14(13)26-15(23-24-18(25)26)10-29-17(28)11-6-8-12(9-7-11)30-19(20,21)22/h2-9H,10H2,1H3
InChIKeyJYYXXCNQTLYLAH-UHFFFAOYSA-N
XLogP3.55
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate (CID 24501198) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate is Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(SC(F)(F)F)cc3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is JYYXXCNQTLYLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3S/c1-25-16(27)13-4-2-3-5-14(13)26-15(23-24-18(25)26)10-29-17(28)11-6-8-12(9-7-11)30-19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 434.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 24501198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).