3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

C17H17N3O3S — CID 750833

IUPAC3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3O3S/c1-21-13-7-5-12(6-8-13)20-16(18-19-17(20)24)11-4-9-14(22-2)15(10-11)23-3/h4-10H,1-3H3,(H,19,24)
InChIKeyCHMZOCNKAJPOCJ-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.62
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione

3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 750833) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID750833
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17N3O3S/c1-21-13-7-5-12(6-8-13)20-16(18-19-17(20)24)11-4-9-14(22-2)15(10-11)23-3/h4-10H,1-3H3,(H,19,24)
InChIKeyCHMZOCNKAJPOCJ-UHFFFAOYSA-N
XLogP3.62
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.62
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)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 750833) is 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CHMZOCNKAJPOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-21-13-7-5-12(6-8-13)20-16(18-19-17(20)24)11-4-9-14(22-2)15(10-11)23-3/h4-10H,1-3H3,(H,19,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 343.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 750833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).