5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione

C28H36N4OS — CID 17380309

IUPAC5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(COc2ccc(C3CCCCC3)cc2)nn(CN2CCC(c3ccccc3)CC2)c1=S
InChIInChI=1S/C28H36N4OS/c1-30-27(20-33-26-14-12-24(13-15-26)22-8-4-2-5-9-22)29-32(28(30)34)21-31-18-16-25(17-19-31)23-10-6-3-7-11-23/h3,6-7,10-15,22,25H,2,4-5,8-9,16-21H2,1H3
InChIKeyVTLWJQXESDZQFS-UHFFFAOYSA-N
MW476.69 g/mol
LogP6.41
Rot. Bonds7

About 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione

5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 17380309) has the molecular formula C28H36N4OS and a molecular weight of 476.69 g/mol. Its IUPAC name is 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID17380309
Molecular FormulaC28H36N4OS
Molecular Weight476.69 g/mol
Exact Mass476.26
IUPAC Name5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCn1c(COc2ccc(C3CCCCC3)cc2)nn(CN2CCC(c3ccccc3)CC2)c1=S
InChIInChI=1S/C28H36N4OS/c1-30-27(20-33-26-14-12-24(13-15-26)22-8-4-2-5-9-22)29-32(28(30)34)21-31-18-16-25(17-19-31)23-10-6-3-7-11-23/h3,6-7,10-15,22,25H,2,4-5,8-9,16-21H2,1H3
InChIKeyVTLWJQXESDZQFS-UHFFFAOYSA-N
XLogP6.41
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 56.41
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 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 17380309) is 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione is Cn1c(COc2ccc(C3CCCCC3)cc2)nn(CN2CCC(c3ccccc3)CC2)c1=S.
What is the InChIKey of 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is VTLWJQXESDZQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4OS/c1-30-27(20-33-26-14-12-24(13-15-26)22-8-4-2-5-9-22)29-32(28(30)34)21-31-18-16-25(17-19-31)23-10-6-3-7-11-23/h3,6-7,10-15,22,25H,2,4-5,8-9,16-21H2,1H3.
What are the key properties of 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione?
5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 476.69 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexylphenoxy)methyl]-4-methyl-2-[(4-phenylpiperidin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17380309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).