3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

C33H42N10O5S3 — CID 161109855

IUPAC3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccccc2)cnn1CN1CCOCC1.S=c1oc(-c2ccccc2)nn1CN1CCOCC1.S=c1ocnn1CN1CCOCC1
InChIInChI=1S/C13H16N4OS.C13H15N3O2S.C7H11N3O2S/c19-13-16(12-4-2-1-3-5-12)10-14-17(13)11-15-6-8-18-9-7-15;19-13-16(10-15-6-8-17-9-7-15)14-12(18-13)11-4-2-1-3-5-11;13-7-10(8-5-12-7)6-9-1-3-11-4-2-9/h1-5,10H,6-9,11H2;1-5H,6-10H2;5H,1-4,6H2
InChIKeyUJNWEURZXRVDCL-UHFFFAOYSA-N
MW754.97 g/mol
LogP4.35
Rot. Bonds8

About 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 161109855) has the molecular formula C33H42N10O5S3 and a molecular weight of 754.97 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID161109855
Molecular FormulaC33H42N10O5S3
Molecular Weight754.97 g/mol
Exact Mass754.25
IUPAC Name3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(-c2ccccc2)cnn1CN1CCOCC1.S=c1oc(-c2ccccc2)nn1CN1CCOCC1.S=c1ocnn1CN1CCOCC1
InChIInChI=1S/C13H16N4OS.C13H15N3O2S.C7H11N3O2S/c19-13-16(12-4-2-1-3-5-12)10-14-17(13)11-15-6-8-18-9-7-15;19-13-16(10-15-6-8-17-9-7-15)14-12(18-13)11-4-2-1-3-5-11;13-7-10(8-5-12-7)6-9-1-3-11-4-2-9/h1-5,10H,6-9,11H2;1-5H,6-10H2;5H,1-4,6H2
InChIKeyUJNWEURZXRVDCL-UHFFFAOYSA-N
XLogP4.35
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.97
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 161109855) is 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is S=c1n(-c2ccccc2)cnn1CN1CCOCC1.S=c1oc(-c2ccccc2)nn1CN1CCOCC1.S=c1ocnn1CN1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is UJNWEURZXRVDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS.C13H15N3O2S.C7H11N3O2S/c19-13-16(12-4-2-1-3-5-12)10-14-17(13)11-15-6-8-18-9-7-15;19-13-16(10-15-6-8-17-9-7-15)14-12(18-13)11-4-2-1-3-5-11;13-7-10(8-5-12-7)6-9-1-3-11-4-2-9/h1-5,10H,6-9,11H2;1-5H,6-10H2;5H,1-4,6H2.
What are the key properties of 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 754.97 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione;3-(morpholin-4-ylmethyl)-5-phenyl-1,3,4-oxadiazole-2-thione;2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 161109855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).