3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione

C18H19N3O2S2 — CID 3354482

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2cccc(SC)c2)cc1OC
InChIInChI=1S/C18H19N3O2S2/c1-22-15-8-7-12(9-16(15)23-2)10-17-19-20-18(24)21(17)13-5-4-6-14(11-13)25-3/h4-9,11H,10H2,1-3H3,(H,20,24)
InChIKeyGFDXFJRAFIATBB-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.26
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione

3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 3354482) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID3354482
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)n2-c2cccc(SC)c2)cc1OC
InChIInChI=1S/C18H19N3O2S2/c1-22-15-8-7-12(9-16(15)23-2)10-17-19-20-18(24)21(17)13-5-4-6-14(11-13)25-3/h4-9,11H,10H2,1-3H3,(H,20,24)
InChIKeyGFDXFJRAFIATBB-UHFFFAOYSA-N
XLogP4.26
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.26
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 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (CID 3354482) is 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(Cc2n[nH]c(=S)n2-c2cccc(SC)c2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GFDXFJRAFIATBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-22-15-8-7-12(9-16(15)23-2)10-17-19-20-18(24)21(17)13-5-4-6-14(11-13)25-3/h4-9,11H,10H2,1-3H3,(H,20,24).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 373.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3354482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).