3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H24N4O4S — CID 137220295

IUPAC3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(c3c(OC)cc(OC)cc3OC)Nc3ccccc3C2C(=O)N1
InChIInChI=1S/C21H24N4O4S/c1-5-30-21-23-20(26)18-13-8-6-7-9-14(13)22-19(25(18)24-21)17-15(28-3)10-12(27-2)11-16(17)29-4/h6-11,18-19,22H,5H2,1-4H3,(H,23,24,26)
InChIKeyPLVWKMKRRSEHQE-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.33
Rot. Bonds5

About 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137220295) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137220295
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(c3c(OC)cc(OC)cc3OC)Nc3ccccc3C2C(=O)N1
InChIInChI=1S/C21H24N4O4S/c1-5-30-21-23-20(26)18-13-8-6-7-9-14(13)22-19(25(18)24-21)17-15(28-3)10-12(27-2)11-16(17)29-4/h6-11,18-19,22H,5H2,1-4H3,(H,23,24,26)
InChIKeyPLVWKMKRRSEHQE-UHFFFAOYSA-N
XLogP3.33
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137220295) is 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(c3c(OC)cc(OC)cc3OC)Nc3ccccc3C2C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PLVWKMKRRSEHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-5-30-21-23-20(26)18-13-8-6-7-9-14(13)22-19(25(18)24-21)17-15(28-3)10-12(27-2)11-16(17)29-4/h6-11,18-19,22H,5H2,1-4H3,(H,23,24,26).
What are the key properties of 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 428.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137220295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).