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

C19H21N3O4S — CID 2196284

IUPAC4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3O4S/c1-5-26-14-8-6-13(7-9-14)22-18(20-21-19(22)27)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,21,27)
InChIKeySFZQBCHHAKAFNU-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.02
Rot. Bonds7

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

4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2196284) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2196284
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(-n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1
InChIInChI=1S/C19H21N3O4S/c1-5-26-14-8-6-13(7-9-14)22-18(20-21-19(22)27)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,21,27)
InChIKeySFZQBCHHAKAFNU-UHFFFAOYSA-N
XLogP4.02
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2196284) is 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(-n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SFZQBCHHAKAFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-5-26-14-8-6-13(7-9-14)22-18(20-21-19(22)27)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,21,27).
What are the key properties of 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 387.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2196284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).