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

C16H15N3O2S — CID 801449

IUPAC3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-20-13-9-5-6-10-14(13)21-11-15-17-18-16(22)19(15)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22)
InChIKeyBPKUFMCJXLYRFM-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.52
Rot. Bonds5

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

3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 801449) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID801449
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H15N3O2S/c1-20-13-9-5-6-10-14(13)21-11-15-17-18-16(22)19(15)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22)
InChIKeyBPKUFMCJXLYRFM-UHFFFAOYSA-N
XLogP3.52
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 801449) is 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is COc1ccccc1OCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is BPKUFMCJXLYRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-20-13-9-5-6-10-14(13)21-11-15-17-18-16(22)19(15)12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H,18,22).
What are the key properties of 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 313.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 801449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).