5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

C26H32N4O2S — CID 2901421

IUPAC5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C26H32N4O2S/c33-26-29(20-28-15-17-31-18-16-28)27-25(30(26)23-9-5-2-6-10-23)19-32-24-13-11-22(12-14-24)21-7-3-1-4-8-21/h2,5-6,9-14,21H,1,3-4,7-8,15-20H2
InChIKeyJQOIWVQLCRCDAF-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.32
Rot. Bonds7

About 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 2901421) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
PubChem CID2901421
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCOCC2)nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1
InChIInChI=1S/C26H32N4O2S/c33-26-29(20-28-15-17-31-18-16-28)27-25(30(26)23-9-5-2-6-10-23)19-32-24-13-11-22(12-14-24)21-7-3-1-4-8-21/h2,5-6,9-14,21H,1,3-4,7-8,15-20H2
InChIKeyJQOIWVQLCRCDAF-UHFFFAOYSA-N
XLogP5.32
TPSA44.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-cyclohexylphenoxy)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 3983299
5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 17380309
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
2-(morpholin-4-ylmethyl)-4,5-diphenyl-1,2,4-triazole-3-thione
CID 980223
5-benzyl-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 40830160
4-cyclohexyl-5-(2-fluorophenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 2357253
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2635966
5-(4-methoxyphenyl)-4-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 17386891
5-benzyl-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 801272
4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 14784001
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825
5-[4-[(2-chlorophenyl)methoxy]phenyl]-2-[(4-ethylpiperazin-1-yl)methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 56935132

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione (CID 2901421) is 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is S=c1n(CN2CCOCC2)nc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1.
What is the InChIKey of 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is JQOIWVQLCRCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c33-26-29(20-28-15-17-31-18-16-28)27-25(30(26)23-9-5-2-6-10-23)19-32-24-13-11-22(12-14-24)21-7-3-1-4-8-21/h2,5-6,9-14,21H,1,3-4,7-8,15-20H2.
What are the key properties of 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione?
5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 464.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexylphenoxy)methyl]-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2901421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).