(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate

C20H17FN4O3S — CID 18267531

IUPAC(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)CSCc3ccc(F)cc3)nnc12
InChIInChI=1S/C20H17FN4O3S/c1-24-19(27)15-4-2-3-5-16(15)25-17(22-23-20(24)25)10-28-18(26)12-29-11-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3
InChIKeyYETPWNVRFUNGTK-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.70
Rot. Bonds6

About (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate

(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate (PubChem CID 18267531) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
PubChem CID18267531
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESCn1c(=O)c2ccccc2n2c(COC(=O)CSCc3ccc(F)cc3)nnc12
InChIInChI=1S/C20H17FN4O3S/c1-24-19(27)15-4-2-3-5-16(15)25-17(22-23-20(24)25)10-28-18(26)12-29-11-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3
InChIKeyYETPWNVRFUNGTK-UHFFFAOYSA-N
XLogP2.70
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.70
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 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate (CID 18267531) is (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate is Cn1c(=O)c2ccccc2n2c(COC(=O)CSCc3ccc(F)cc3)nnc12.
What is the InChIKey of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is YETPWNVRFUNGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-24-19(27)15-4-2-3-5-16(15)25-17(22-23-20(24)25)10-28-18(26)12-29-11-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3.
What are the key properties of (4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate?
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(4-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 412.45 g/mol, XLogP of 2.70, 6 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 2-[(4-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 18267531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).