4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

C13H22N4OS — CID 140529352

IUPAC4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(C2CCCCC2)cnn1CN1CCOCC1
InChIInChI=1S/C13H22N4OS/c19-13-16(12-4-2-1-3-5-12)10-14-17(13)11-15-6-8-18-9-7-15/h10,12H,1-9,11H2
InChIKeyBOZHHSYYZZMZAG-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.21
Rot. Bonds3

About 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 140529352) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID140529352
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(C2CCCCC2)cnn1CN1CCOCC1
InChIInChI=1S/C13H22N4OS/c19-13-16(12-4-2-1-3-5-12)10-14-17(13)11-15-6-8-18-9-7-15/h10,12H,1-9,11H2
InChIKeyBOZHHSYYZZMZAG-UHFFFAOYSA-N
XLogP2.21
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione (CID 140529352) is 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(C2CCCCC2)cnn1CN1CCOCC1.
What is the InChIKey of 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is BOZHHSYYZZMZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c19-13-16(12-4-2-1-3-5-12)10-14-17(13)11-15-6-8-18-9-7-15/h10,12H,1-9,11H2.
What are the key properties of 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione?
4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 282.41 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 140529352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).