3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one

C16H20N4O3S — CID 54090652

IUPAC3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2ccc(OC)cc2)c(=O)n1N1CCOCC1
InChIInChI=1S/C16H20N4O3S/c1-3-24-16-18-17-14(12-4-6-13(22-2)7-5-12)15(21)20(16)19-8-10-23-11-9-19/h4-7H,3,8-11H2,1-2H3
InChIKeyMTPKFZYHFMMYDO-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.39
Rot. Bonds5

About 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one

3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one (PubChem CID 54090652) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one
PubChem CID54090652
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one
SMILESCCSc1nnc(-c2ccc(OC)cc2)c(=O)n1N1CCOCC1
InChIInChI=1S/C16H20N4O3S/c1-3-24-16-18-17-14(12-4-6-13(22-2)7-5-12)15(21)20(16)19-8-10-23-11-9-19/h4-7H,3,8-11H2,1-2H3
InChIKeyMTPKFZYHFMMYDO-UHFFFAOYSA-N
XLogP1.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one?
The IUPAC name of 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one (CID 54090652) is 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one?
The canonical SMILES for 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one is CCSc1nnc(-c2ccc(OC)cc2)c(=O)n1N1CCOCC1.
What is the InChIKey of 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one?
The InChIKey is MTPKFZYHFMMYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-3-24-16-18-17-14(12-4-6-13(22-2)7-5-12)15(21)20(16)19-8-10-23-11-9-19/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one?
3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one has a molecular weight of 348.43 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(4-methoxyphenyl)-4-morpholin-4-yl-1,2,4-triazin-5-one is sourced from PubChem (CID 54090652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).