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

C17H17N3O2S — CID 5202512

IUPAC3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-22-15-8-4-12(5-9-15)16-18-19-17(23)20(16)13-6-10-14(21-2)11-7-13/h4-11H,3H2,1-2H3,(H,19,23)
InChIKeySPAYSDYFFWZZJB-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.00
Rot. Bonds5

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

3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 5202512) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID5202512
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-22-15-8-4-12(5-9-15)16-18-19-17(23)20(16)13-6-10-14(21-2)11-7-13/h4-11H,3H2,1-2H3,(H,19,23)
InChIKeySPAYSDYFFWZZJB-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654
4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2196284
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole
CID 1142987
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
3-(4-methoxyphenyl)-4-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 5311680
4-(4-chlorophenyl)-3-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1H-1,2,4-triazole-5-thione
CID 132516254
4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
4-(4-methoxyphenyl)-3-(1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 2038222

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 5202512) is 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPAYSDYFFWZZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-22-15-8-4-12(5-9-15)16-18-19-17(23)20(16)13-6-10-14(21-2)11-7-13/h4-11H,3H2,1-2H3,(H,19,23).
What are the key properties of 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 327.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5202512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).