3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 978233

IUPAC3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-12-7-6-8-13(2)16(12)21-11-15-18-19-17(22)20(15)14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyLWXUOBXLPCBGRG-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.13
Rot. Bonds4

About 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 978233) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID978233
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cccc(C)c1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H17N3OS/c1-12-7-6-8-13(2)16(12)21-11-15-18-19-17(22)20(15)14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H,19,22)
InChIKeyLWXUOBXLPCBGRG-UHFFFAOYSA-N
XLogP4.13
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dihydro-4-(4-methoxyphenyl)-5-[(3-methylphenoxy)methyl]-3H-1,2,4-triazole-3-thione
CID 764365
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
4-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 779369
3-(2-Methoxyphenyl)-4-phenyl-1,2,4-triazole-5-thiol
CID 660816
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((2-methoxyphenoxy)methyl)-4-phenyl-
CID 801449
4-(4-Methylphenyl)-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 764333
4-Phenyl-5-m-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 767150
5-[(3-methylphenoxy)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 764335
3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 769933
4-(4-Methylphenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazole-3-thiol
CID 769940

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 978233) is 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cccc(C)c1OCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LWXUOBXLPCBGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-12-7-6-8-13(2)16(12)21-11-15-18-19-17(22)20(15)14-9-4-3-5-10-14/h3-10H,11H2,1-2H3,(H,19,22).
What are the key properties of 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 978233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).