4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C20H16N6O2S — CID 78800999

IUPAC4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(COc3ncnc4sc5c(c34)CCC5)nnc12
InChIInChI=1S/C20H16N6O2S/c1-25-19(27)11-5-2-3-7-13(11)26-15(23-24-20(25)26)9-28-17-16-12-6-4-8-14(12)29-18(16)22-10-21-17/h2-3,5,7,10H,4,6,8-9H2,1H3
InChIKeyWEGVLOZLGZFWDI-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.65
Rot. Bonds3

About 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 78800999) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID78800999
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCn1c(=O)c2ccccc2n2c(COc3ncnc4sc5c(c34)CCC5)nnc12
InChIInChI=1S/C20H16N6O2S/c1-25-19(27)11-5-2-3-7-13(11)26-15(23-24-20(25)26)9-28-17-16-12-6-4-8-14(12)29-18(16)22-10-21-17/h2-3,5,7,10H,4,6,8-9H2,1H3
InChIKeyWEGVLOZLGZFWDI-UHFFFAOYSA-N
XLogP2.65
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 78800999) is 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cn1c(=O)c2ccccc2n2c(COc3ncnc4sc5c(c34)CCC5)nnc12.
What is the InChIKey of 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is WEGVLOZLGZFWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-25-19(27)11-5-2-3-7-13(11)26-15(23-24-20(25)26)9-28-17-16-12-6-4-8-14(12)29-18(16)22-10-21-17/h2-3,5,7,10H,4,6,8-9H2,1H3.
What are the key properties of 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.46 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxymethyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 78800999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).