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

C14H13N3OS2 — CID 16637046

IUPAC4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C14H13N3OS2/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14(17)19)12-4-3-9-20-12/h3-9H,2H2,1H3,(H,16,19)
InChIKeyLYGWOSRFAWTPBL-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.06
Rot. Bonds4

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

4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 16637046) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID16637046
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1
InChIInChI=1S/C14H13N3OS2/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14(17)19)12-4-3-9-20-12/h3-9H,2H2,1H3,(H,16,19)
InChIKeyLYGWOSRFAWTPBL-UHFFFAOYSA-N
XLogP4.06
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 16637046) is 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(-c3cccs3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LYGWOSRFAWTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14(17)19)12-4-3-9-20-12/h3-9H,2H2,1H3,(H,16,19).
What are the key properties of 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 303.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 16637046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).