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

C17H17N3O2S — CID 3632391

IUPAC3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C)ccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-12-8-9-14(15(10-12)21-2)22-11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyTWKHBARZMOGOEO-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.83
Rot. Bonds5

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

3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3632391) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3632391
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(C)ccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-12-8-9-14(15(10-12)21-2)22-11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23)
InChIKeyTWKHBARZMOGOEO-UHFFFAOYSA-N
XLogP3.83
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
3-[(4-chloro-2-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 4052098
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
3-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 22830982
3-[(2,3-dichlorophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3705802
3-[(2-chlorophenyl)methylsulfanyl]-5-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 3945539
4-(2,5-dimethylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 18524371
3-[(2,3-dimethoxyphenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11163224
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 1482830
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-ethyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1337921

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3632391) is 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is COc1cc(C)ccc1OCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TWKHBARZMOGOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-12-8-9-14(15(10-12)21-2)22-11-16-18-19-17(23)20(16)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,23).
What are the key properties of 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3632391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).