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

C16H14ClN3OS — CID 4052098

IUPAC3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)ccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H14ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyJEURIIQPMNMJGR-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.47
Rot. Bonds4

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

3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 4052098) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID4052098
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1cc(Cl)ccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H14ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyJEURIIQPMNMJGR-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 4052098) is 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1cc(Cl)ccc1OCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JEURIIQPMNMJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-11-9-12(17)7-8-14(11)21-10-15-18-19-16(22)20(15)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-chloro-2-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-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4052098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).