4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C17H18N4O2S — CID 2208380

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C17H18N4O2S/c1-22-14-4-3-12(11-15(14)23-2)7-10-21-16(19-20-17(21)24)13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,24)
InChIKeyZIZZNZDGXGANHZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.26
Rot. Bonds6

About 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2208380) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID2208380
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCOc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC
InChIInChI=1S/C17H18N4O2S/c1-22-14-4-3-12(11-15(14)23-2)7-10-21-16(19-20-17(21)24)13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,24)
InChIKeyZIZZNZDGXGANHZ-UHFFFAOYSA-N
XLogP3.26
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.26
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 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 2208380) is 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is COc1ccc(CCn2c(-c3ccncc3)n[nH]c2=S)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZIZZNZDGXGANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-22-14-4-3-12(11-15(14)23-2)7-10-21-16(19-20-17(21)24)13-5-8-18-9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,20,24).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 342.42 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2208380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).