3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H22N4O2S — CID 136938736

IUPAC3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SCC)=NN21
InChIInChI=1S/C21H22N4O2S/c1-3-13-27-17-12-8-6-10-15(17)19-22-16-11-7-5-9-14(16)18-20(26)23-21(28-4-2)24-25(18)19/h5-12,19H,3-4,13H2,1-2H3,(H,23,24,26)
InChIKeyFRDHNWVCFKYAKF-UHFFFAOYSA-N
MW394.50 g/mol
LogP2.37
Rot. Bonds5

About 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938736) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938736
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SCC)=NN21
InChIInChI=1S/C21H22N4O2S/c1-3-13-27-17-12-8-6-10-15(17)19-22-16-11-7-5-9-14(16)18-20(26)23-21(28-4-2)24-25(18)19/h5-12,19H,3-4,13H2,1-2H3,(H,23,24,26)
InChIKeyFRDHNWVCFKYAKF-UHFFFAOYSA-N
XLogP2.37
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938736) is 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCOc1ccccc1C1N=c2ccccc2=C2C(=O)NC(SCC)=NN21.
What is the InChIKey of 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FRDHNWVCFKYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-3-13-27-17-12-8-6-10-15(17)19-22-16-11-7-5-9-14(16)18-20(26)23-21(28-4-2)24-25(18)19/h5-12,19H,3-4,13H2,1-2H3,(H,23,24,26).
What are the key properties of 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 394.50 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(2-propoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).