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

C17H17N3O2S — CID 864180

IUPAC4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-21-14-9-5-6-10-15(14)22-12-16-18-19-17(23)20(16)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)
InChIKeyPSWKULUBDXIFBL-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.58
Rot. Bonds6

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

4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 864180) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID864180
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCOc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C17H17N3O2S/c1-21-14-9-5-6-10-15(14)22-12-16-18-19-17(23)20(16)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23)
InChIKeyPSWKULUBDXIFBL-UHFFFAOYSA-N
XLogP3.58
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.58
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 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 864180) is 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is COc1ccccc1OCc1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is PSWKULUBDXIFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-14-9-5-6-10-15(14)22-12-16-18-19-17(23)20(16)11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,19,23).
What are the key properties of 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 864180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).