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

C16H14ClN3OS — CID 769937

IUPAC4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3OS/c1-11-2-8-14(9-3-11)21-10-15-18-19-16(22)20(15)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyDKWOJXUFYZVFNU-UHFFFAOYSA-N
MW331.83 g/mol
LogP4.47
Rot. Bonds4

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

4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 769937) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID769937
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3OS/c1-11-2-8-14(9-3-11)21-10-15-18-19-16(22)20(15)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyDKWOJXUFYZVFNU-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
4-phenyl-3-[2-(4-propan-2-yloxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
CID 2264012
5-[(4-chlorophenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 764370
2,4-Dihydro-5-(phenoxymethyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 720920
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
7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-4-methylchromen-2-one
CID 10023892
7-[[4-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methoxy]-3,4-dimethylchromen-2-one
CID 71462560
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 769937) is 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(OCc2n[nH]c(=S)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DKWOJXUFYZVFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-11-2-8-14(9-3-11)21-10-15-18-19-16(22)20(15)13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-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 4-(4-chlorophenyl)-3-[(4-methylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 769937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).