3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione

C10H11N3OS — CID 115391365

IUPAC3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-2-14-9-11-12-10(15)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,15)
InChIKeyGWQLUAUBPIKHAH-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.33
Rot. Bonds3

About 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione

3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 115391365) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID115391365
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H11N3OS/c1-2-14-9-11-12-10(15)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,15)
InChIKeyGWQLUAUBPIKHAH-UHFFFAOYSA-N
XLogP2.33
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.33
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

3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
3-(2-hydroxypropan-2-yl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391476
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 3994273
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645621
3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
3-(2-bromo-3-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 107982983
4-(2-ethoxyphenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 17372455
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione (CID 115391365) is 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione is CCOc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GWQLUAUBPIKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-2-14-9-11-12-10(15)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,15).
What are the key properties of 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione?
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 221.28 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 115391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).