4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione

C23H21N3O2S — CID 3052508

IUPAC4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(COc3ccc(-c4ccccc4)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-27-20-14-10-19(11-15-20)26-22(24-25-23(26)29)16-28-21-12-8-18(9-13-21)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,25,29)
InChIKeyXZLLLTXLIXILGW-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.57
Rot. Bonds7

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

4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3052508) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID3052508
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(COc3ccc(-c4ccccc4)cc3)n[nH]c2=S)cc1
InChIInChI=1S/C23H21N3O2S/c1-2-27-20-14-10-19(11-15-20)26-22(24-25-23(26)29)16-28-21-12-8-18(9-13-21)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,25,29)
InChIKeyXZLLLTXLIXILGW-UHFFFAOYSA-N
XLogP5.57
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.57
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

4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
4-(4-ethoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 17370733
3-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 1249463
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
4-ethyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 789079
3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 30449673
1-[4-[(4-phenyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-3-prop-2-enylthiourea
CID 24814937
4-phenyl-3-[[3-(trifluoromethyl)phenoxy]methyl]-1H-1,2,4-triazole-5-thione
CID 1482830
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione (CID 3052508) is 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(COc3ccc(-c4ccccc4)cc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XZLLLTXLIXILGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-2-27-20-14-10-19(11-15-20)26-22(24-25-23(26)29)16-28-21-12-8-18(9-13-21)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,25,29).
What are the key properties of 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 403.51 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3052508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).