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

C16H14ClN3OS — CID 788647

IUPAC3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(OCc2n[nH]c(=S)n2-c2ccccc2)ccc1Cl
InChIInChI=1S/C16H14ClN3OS/c1-11-9-13(7-8-14(11)17)21-10-15-18-19-16(22)20(15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22)
InChIKeyABXFBYZHLPJPTH-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.47
Rot. Bonds4

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

3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 788647) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID788647
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(OCc2n[nH]c(=S)n2-c2ccccc2)ccc1Cl
InChIInChI=1S/C16H14ClN3OS/c1-11-9-13(7-8-14(11)17)21-10-15-18-19-16(22)20(15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22)
InChIKeyABXFBYZHLPJPTH-UHFFFAOYSA-N
XLogP4.47
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 54.47
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
5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 764370
5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 978233
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-((4-methoxyphenoxy)methyl)-4-(4-methylphenyl)-
CID 865762
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-triazole-3-thiol
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
4-(4-Methoxy-phenyl)-5-p-tolyloxymethyl-4H-[1,2,4]triazole-3-thiol
CID 769943
5-[(3,4-dimethylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 720676
3-[(2,4-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 986207

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 788647) is 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cc(OCc2n[nH]c(=S)n2-c2ccccc2)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is ABXFBYZHLPJPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-11-9-13(7-8-14(11)17)21-10-15-18-19-16(22)20(15)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 331.83 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 788647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).