3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

C16H15N3S — CID 969256

IUPAC3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)19-15(17-18-16(19)20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyYYXSEJIFRYPETQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.83
Rot. Bonds3

About 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione

3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 969256) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID969256
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)19-15(17-18-16(19)20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20)
InChIKeyYYXSEJIFRYPETQ-UHFFFAOYSA-N
XLogP3.83
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 969256) is 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1cccc(-n2c(Cc3ccccc3)n[nH]c2=S)c1.
What is the InChIKey of 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YYXSEJIFRYPETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c1-12-6-5-9-14(10-12)19-15(17-18-16(19)20)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H,18,20).
What are the key properties of 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 281.38 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 969256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).