4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 802658

IUPAC4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-13-7-5-6-10-15(13)21-12-16-18-19-17(22)20(16)11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyPSORKIJFZOFJRX-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.88
Rot. Bonds5

About 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 802658) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID802658
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H17N3OS/c1-13-7-5-6-10-15(13)21-12-16-18-19-17(22)20(16)11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyPSORKIJFZOFJRX-UHFFFAOYSA-N
XLogP3.88
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 802658) is 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PSORKIJFZOFJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-13-7-5-6-10-15(13)21-12-16-18-19-17(22)20(16)11-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,19,22).
What are the key properties of 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 802658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).