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

C12H15N3O2S — CID 707899

IUPAC3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C12H15N3O2S/c1-4-15-11(13-14-12(15)18)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4H2,1-3H3,(H,14,18)
InChIKeyVNNWZCWDOJBXTQ-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.64
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 707899) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID707899
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C12H15N3O2S/c1-4-15-11(13-14-12(15)18)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4H2,1-3H3,(H,14,18)
InChIKeyVNNWZCWDOJBXTQ-UHFFFAOYSA-N
XLogP2.64
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 707899) is 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc(OC)c(OC)c2)n[nH]c1=S.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VNNWZCWDOJBXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-4-15-11(13-14-12(15)18)8-5-6-9(16-2)10(7-8)17-3/h5-7H,4H2,1-3H3,(H,14,18).
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 265.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 707899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).