4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

C16H21N3O2S — CID 17021247

IUPAC4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)n2C2CC2)cc1OCC
InChIInChI=1S/C16H21N3O2S/c1-3-20-13-8-5-11(9-14(13)21-4-2)10-15-17-18-16(22)19(15)12-6-7-12/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,18,22)
InChIKeyDZQIXSKCATUDMX-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.66
Rot. Bonds7

About 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 17021247) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID17021247
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)n2C2CC2)cc1OCC
InChIInChI=1S/C16H21N3O2S/c1-3-20-13-8-5-11(9-14(13)21-4-2)10-15-17-18-16(22)19(15)12-6-7-12/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,18,22)
InChIKeyDZQIXSKCATUDMX-UHFFFAOYSA-N
XLogP3.66
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.66
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 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione (CID 17021247) is 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is CCOc1ccc(Cc2n[nH]c(=S)n2C2CC2)cc1OCC.
What is the InChIKey of 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is DZQIXSKCATUDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-20-13-8-5-11(9-14(13)21-4-2)10-15-17-18-16(22)19(15)12-6-7-12/h5,8-9,12H,3-4,6-7,10H2,1-2H3,(H,18,22).
What are the key properties of 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 319.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17021247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).