4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

C14H24N4OS — CID 43645568

IUPAC4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CCCCC2)C(C)CO1
InChIInChI=1S/C14H24N4OS/c1-10-9-19-11(2)8-17(10)13-15-16-14(20)18(13)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,16,20)
InChIKeyICHFBVLLSAKXNS-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.06
Rot. Bonds2

About 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 43645568) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID43645568
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1CN(c2n[nH]c(=S)n2C2CCCCC2)C(C)CO1
InChIInChI=1S/C14H24N4OS/c1-10-9-19-11(2)8-17(10)13-15-16-14(20)18(13)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,16,20)
InChIKeyICHFBVLLSAKXNS-UHFFFAOYSA-N
XLogP3.06
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione (CID 43645568) is 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is CC1CN(c2n[nH]c(=S)n2C2CCCCC2)C(C)CO1.
What is the InChIKey of 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ICHFBVLLSAKXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4OS/c1-10-9-19-11(2)8-17(10)13-15-16-14(20)18(13)12-6-4-3-5-7-12/h10-12H,3-9H2,1-2H3,(H,16,20).
What are the key properties of 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 296.44 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2,5-dimethylmorpholin-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).