3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one

C14H16N4O3S — CID 2813952

IUPAC3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C14H16N4O3S/c19-12(17-6-8-21-9-7-17)10-22-14-16-15-13(20)18(14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,20)
InChIKeyXSAUHZPMHNRLLV-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.51
Rot. Bonds4

About 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one

3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 2813952) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID2813952
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1-c1ccccc1)N1CCOCC1
InChIInChI=1S/C14H16N4O3S/c19-12(17-6-8-21-9-7-17)10-22-14-16-15-13(20)18(14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,20)
InChIKeyXSAUHZPMHNRLLV-UHFFFAOYSA-N
XLogP0.51
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one (CID 2813952) is 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1-c1ccccc1)N1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is XSAUHZPMHNRLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c19-12(17-6-8-21-9-7-17)10-22-14-16-15-13(20)18(14)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,20).
What are the key properties of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one?
3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 320.37 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2813952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).