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

C22H24N4O4S — CID 136940717

IUPAC3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2c(OC)cc(OC)cc2OC)C(=O)N1
InChIInChI=1S/C22H24N4O4S/c1-5-10-31-22-24-21(27)19-14-8-6-7-9-15(14)23-20(26(19)25-22)18-16(29-3)11-13(28-2)12-17(18)30-4/h6-9,11-12,20H,5,10H2,1-4H3,(H,24,25,27)
InChIKeyCXAKTLZIKKLWRX-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.00
Rot. Bonds6

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

3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940717) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940717
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2c(OC)cc(OC)cc2OC)C(=O)N1
InChIInChI=1S/C22H24N4O4S/c1-5-10-31-22-24-21(27)19-14-8-6-7-9-15(14)23-20(26(19)25-22)18-16(29-3)11-13(28-2)12-17(18)30-4/h6-9,11-12,20H,5,10H2,1-4H3,(H,24,25,27)
InChIKeyCXAKTLZIKKLWRX-UHFFFAOYSA-N
XLogP2.00
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940717) is 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2c(OC)cc(OC)cc2OC)C(=O)N1.
What is the InChIKey of 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is CXAKTLZIKKLWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-10-31-22-24-21(27)19-14-8-6-7-9-15(14)23-20(26(19)25-22)18-16(29-3)11-13(28-2)12-17(18)30-4/h6-9,11-12,20H,5,10H2,1-4H3,(H,24,25,27).
What are the key properties of 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 440.53 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).