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

C26H24N4O3S — CID 136940861

IUPAC3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(OCc3ccccc3)c(OC)c2)C(=O)N1
InChIInChI=1S/C26H24N4O3S/c1-3-34-26-28-25(31)23-19-11-7-8-12-20(19)27-24(30(23)29-26)18-13-14-21(22(15-18)32-2)33-16-17-9-5-4-6-10-17/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)
InChIKeyXDDTUNVPUZKMHV-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.17
Rot. Bonds6

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

3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940861) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940861
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(OCc3ccccc3)c(OC)c2)C(=O)N1
InChIInChI=1S/C26H24N4O3S/c1-3-34-26-28-25(31)23-19-11-7-8-12-20(19)27-24(30(23)29-26)18-13-14-21(22(15-18)32-2)33-16-17-9-5-4-6-10-17/h4-15,24H,3,16H2,1-2H3,(H,28,29,31)
InChIKeyXDDTUNVPUZKMHV-UHFFFAOYSA-N
XLogP3.17
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940861) is 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2ccc(OCc3ccccc3)c(OC)c2)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XDDTUNVPUZKMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-3-34-26-28-25(31)23-19-11-7-8-12-20(19)27-24(30(23)29-26)18-13-14-21(22(15-18)32-2)33-16-17-9-5-4-6-10-17/h4-15,24H,3,16H2,1-2H3,(H,28,29,31).
What are the key properties of 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 472.57 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(3-methoxy-4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).