4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

C17H20N4O3S — CID 2814829

IUPAC4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H20N4O3S/c22-15(11-25-17-19-18-16(23)21(17)14-5-6-14)12-1-3-13(4-2-12)20-7-9-24-10-8-20/h1-4,14H,5-11H2,(H,18,23)
InChIKeyXBSDLRXFGZUMKB-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.72
Rot. Bonds6

About 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one

4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (PubChem CID 2814829) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
PubChem CID2814829
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
SMILESO=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C17H20N4O3S/c22-15(11-25-17-19-18-16(23)21(17)14-5-6-14)12-1-3-13(4-2-12)20-7-9-24-10-8-20/h1-4,14H,5-11H2,(H,18,23)
InChIKeyXBSDLRXFGZUMKB-UHFFFAOYSA-N
XLogP1.72
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one (CID 2814829) is 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
The InChIKey is XBSDLRXFGZUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c22-15(11-25-17-19-18-16(23)21(17)14-5-6-14)12-1-3-13(4-2-12)20-7-9-24-10-8-20/h1-4,14H,5-11H2,(H,18,23).
What are the key properties of 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one?
4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one has a molecular weight of 360.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2814829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).