5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

C23H28ClN5OS — CID 31009631

IUPAC5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(COc3ccccc3Cl)n(C)c2=S)CC1
InChIInChI=1S/C23H28ClN5OS/c1-18-7-3-4-8-19(18)15-27-11-13-28(14-12-27)17-29-23(31)26(2)22(25-29)16-30-21-10-6-5-9-20(21)24/h3-10H,11-17H2,1-2H3
InChIKeyZQMHRHZRNKXVGE-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.27
Rot. Bonds7

About 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 31009631) has the molecular formula C23H28ClN5OS and a molecular weight of 458.03 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID31009631
Molecular FormulaC23H28ClN5OS
Molecular Weight458.03 g/mol
Exact Mass457.17
IUPAC Name5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccccc1CN1CCN(Cn2nc(COc3ccccc3Cl)n(C)c2=S)CC1
InChIInChI=1S/C23H28ClN5OS/c1-18-7-3-4-8-19(18)15-27-11-13-28(14-12-27)17-29-23(31)26(2)22(25-29)16-30-21-10-6-5-9-20(21)24/h3-10H,11-17H2,1-2H3
InChIKeyZQMHRHZRNKXVGE-UHFFFAOYSA-N
XLogP4.27
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 31009631) is 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1ccccc1CN1CCN(Cn2nc(COc3ccccc3Cl)n(C)c2=S)CC1.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is ZQMHRHZRNKXVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5OS/c1-18-7-3-4-8-19(18)15-27-11-13-28(14-12-27)17-29-23(31)26(2)22(25-29)16-30-21-10-6-5-9-20(21)24/h3-10H,11-17H2,1-2H3.
What are the key properties of 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 458.03 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-4-methyl-2-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 31009631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).