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

C25H22N4O2S — CID 136938750

IUPAC3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C25H22N4O2S/c1-2-32-25-27-24(30)22-20-10-6-7-11-21(20)26-23(29(22)28-25)18-12-14-19(15-13-18)31-16-17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3,(H,27,28,30)
InChIKeyOTVYCXAMHFINHO-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.16
Rot. Bonds5

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

3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938750) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938750
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(OCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C25H22N4O2S/c1-2-32-25-27-24(30)22-20-10-6-7-11-21(20)26-23(29(22)28-25)18-12-14-19(15-13-18)31-16-17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3,(H,27,28,30)
InChIKeyOTVYCXAMHFINHO-UHFFFAOYSA-N
XLogP3.16
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938750) is 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2ccc(OCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is OTVYCXAMHFINHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-2-32-25-27-24(30)22-20-10-6-7-11-21(20)26-23(29(22)28-25)18-12-14-19(15-13-18)31-16-17-8-4-3-5-9-17/h3-15,23H,2,16H2,1H3,(H,27,28,30).
What are the key properties of 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(4-phenylmethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).