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

C16H15N3OS — CID 740361

IUPAC3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H15N3OS/c1-2-20-14-10-8-12(9-11-14)15-17-18-16(21)19(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,21)
InChIKeyGOPNKHVJOUIIHF-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.00
Rot. Bonds4

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

3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 740361) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID740361
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C16H15N3OS/c1-2-20-14-10-8-12(9-11-14)15-17-18-16(21)19(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,21)
InChIKeyGOPNKHVJOUIIHF-UHFFFAOYSA-N
XLogP4.00
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.00
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-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 5202512
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
4-(4-ethoxyphenyl)-3-[(4-phenylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 3052508
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2196284
4-(4-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 156612654
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 16637046
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione
CID 4126193
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
CID 45046253
4-butyl-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 165351003
4-(4-methylphenyl)-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 764333

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 740361) is 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is CCOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is GOPNKHVJOUIIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-2-20-14-10-8-12(9-11-14)15-17-18-16(21)19(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,21).
What are the key properties of 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 297.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 740361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).