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

C18H19N3O4S — CID 1025203

IUPAC4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)cc(-c2n[nH]c(=S)n2-c2cc(OC)ccc2OC)c1
InChIInChI=1S/C18H19N3O4S/c1-22-12-5-6-16(25-4)15(10-12)21-17(19-20-18(21)26)11-7-13(23-2)9-14(8-11)24-3/h5-10H,1-4H3,(H,20,26)
InChIKeyCOFAMZLWWRKPKB-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.63
Rot. Bonds6

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

4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1025203) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1025203
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)cc(-c2n[nH]c(=S)n2-c2cc(OC)ccc2OC)c1
InChIInChI=1S/C18H19N3O4S/c1-22-12-5-6-16(25-4)15(10-12)21-17(19-20-18(21)26)11-7-13(23-2)9-14(8-11)24-3/h5-10H,1-4H3,(H,20,26)
InChIKeyCOFAMZLWWRKPKB-UHFFFAOYSA-N
XLogP3.63
TPSA70.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.63
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-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1025203) is 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(OC)cc(-c2n[nH]c(=S)n2-c2cc(OC)ccc2OC)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is COFAMZLWWRKPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-22-12-5-6-16(25-4)15(10-12)21-17(19-20-18(21)26)11-7-13(23-2)9-14(8-11)24-3/h5-10H,1-4H3,(H,20,26).
What are the key properties of 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 373.43 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1025203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).