4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3OS — CID 919877

IUPAC4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-2-21-15-10-8-14(9-11-15)16-18-19-17(22)20(16)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,22)
InChIKeyGBHZFUVNXPAEKT-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.05
Rot. Bonds5

About 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 919877) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID919877
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1
InChIInChI=1S/C17H17N3OS/c1-2-21-15-10-8-14(9-11-15)16-18-19-17(22)20(16)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,22)
InChIKeyGBHZFUVNXPAEKT-UHFFFAOYSA-N
XLogP4.05
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.05
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

4-benzyl-5-(3,4-dimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 701679
3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 938399
4-benzyl-3-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 1971353
4-[(4-methoxybenzylidene)amino]-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6858369
4-benzyl-3-[(2-methoxyphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 864180
4-allyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 695060
4-benzyl-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 699554
4-benzyl-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
CID 702854
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 984208
5-(4-methoxyphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 702145
4-amino-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2735356
5-[(4-Methylphenoxy)methyl]-4-benzyl-1,2,4-triazole-3-thiol
CID 769945

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 919877) is 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1.
What is the InChIKey of 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GBHZFUVNXPAEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-2-21-15-10-8-14(9-11-15)16-18-19-17(22)20(16)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,22).
What are the key properties of 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 311.41 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 919877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).