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

C18H19N3O3S — CID 984208

IUPAC4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O3S/c1-22-14-9-13(10-15(23-2)16(14)24-3)17-19-20-18(25)21(17)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyPGAKCCHPAVYASO-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.68
Rot. Bonds6

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

4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 984208) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID984208
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O3S/c1-22-14-9-13(10-15(23-2)16(14)24-3)17-19-20-18(25)21(17)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,25)
InChIKeyPGAKCCHPAVYASO-UHFFFAOYSA-N
XLogP3.68
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 984208) is 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is PGAKCCHPAVYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-22-14-9-13(10-15(23-2)16(14)24-3)17-19-20-18(25)21(17)11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,20,25).
What are the key properties of 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 984208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).