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

C19H18N4O3S — CID 136938744

IUPAC3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(OC)c2)C(=O)N1
InChIInChI=1S/C19H18N4O3S/c1-3-27-19-21-18(25)16-12-6-4-5-7-13(12)20-17(23(16)22-19)11-8-9-14(24)15(10-11)26-2/h4-10,17,24H,3H2,1-2H3,(H,21,22,25)
InChIKeyFKHPCXQPLUFLRA-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.30
Rot. Bonds3

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

3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938744) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938744
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(OC)c2)C(=O)N1
InChIInChI=1S/C19H18N4O3S/c1-3-27-19-21-18(25)16-12-6-4-5-7-13(12)20-17(23(16)22-19)11-8-9-14(24)15(10-11)26-2/h4-10,17,24H,3H2,1-2H3,(H,21,22,25)
InChIKeyFKHPCXQPLUFLRA-UHFFFAOYSA-N
XLogP1.30
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938744) is 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2c2ccc(O)c(OC)c2)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is FKHPCXQPLUFLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-3-27-19-21-18(25)16-12-6-4-5-7-13(12)20-17(23(16)22-19)11-8-9-14(24)15(10-11)26-2/h4-10,17,24H,3H2,1-2H3,(H,21,22,25).
What are the key properties of 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 382.45 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(4-hydroxy-3-methoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).