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

C13H15N5O3S — CID 2814155

IUPAC3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1-c1cccnc1)N1CCOCC1
InChIInChI=1S/C13H15N5O3S/c19-11(17-4-6-21-7-5-17)9-22-13-16-15-12(20)18(13)10-2-1-3-14-8-10/h1-3,8H,4-7,9H2,(H,15,20)
InChIKeyLTBOHWCGTVQCMN-UHFFFAOYSA-N
MW321.36 g/mol
LogP-0.09
Rot. Bonds4

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

3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one (PubChem CID 2814155) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
PubChem CID2814155
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1-c1cccnc1)N1CCOCC1
InChIInChI=1S/C13H15N5O3S/c19-11(17-4-6-21-7-5-17)9-22-13-16-15-12(20)18(13)10-2-1-3-14-8-10/h1-3,8H,4-7,9H2,(H,15,20)
InChIKeyLTBOHWCGTVQCMN-UHFFFAOYSA-N
XLogP-0.09
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one (CID 2814155) is 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1-c1cccnc1)N1CCOCC1.
What is the InChIKey of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LTBOHWCGTVQCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c19-11(17-4-6-21-7-5-17)9-22-13-16-15-12(20)18(13)10-2-1-3-14-8-10/h1-3,8H,4-7,9H2,(H,15,20).
What are the key properties of 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one has a molecular weight of 321.36 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-pyridin-3-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).