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

C10H12N4O2S — CID 854615

IUPAC4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N)cc1OC
InChIInChI=1S/C10H12N4O2S/c1-15-7-4-3-6(5-8(7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
InChIKeyUVDXESRWIPPBPS-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.34
Rot. Bonds3

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

4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 854615) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID854615
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(-c2n[nH]c(=S)n2N)cc1OC
InChIInChI=1S/C10H12N4O2S/c1-15-7-4-3-6(5-8(7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17)
InChIKeyUVDXESRWIPPBPS-UHFFFAOYSA-N
XLogP1.34
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
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-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 854615) is 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1ccc(-c2n[nH]c(=S)n2N)cc1OC.
What is the InChIKey of 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UVDXESRWIPPBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-15-7-4-3-6(5-8(7)16-2)9-12-13-10(17)14(9)11/h3-5H,11H2,1-2H3,(H,13,17).
What are the key properties of 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 252.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 854615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).