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

C18H25N3O3S — CID 17379196

IUPAC3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)n2CC2CCCO2)cc1OCC
InChIInChI=1S/C18H25N3O3S/c1-3-22-15-8-7-13(10-16(15)23-4-2)11-17-19-20-18(25)21(17)12-14-6-5-9-24-14/h7-8,10,14H,3-6,9,11-12H2,1-2H3,(H,20,25)
InChIKeyKALTVNGOFNJVEZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.51
Rot. Bonds8

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

3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17379196) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID17379196
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)n2CC2CCCO2)cc1OCC
InChIInChI=1S/C18H25N3O3S/c1-3-22-15-8-7-13(10-16(15)23-4-2)11-17-19-20-18(25)21(17)12-14-6-5-9-24-14/h7-8,10,14H,3-6,9,11-12H2,1-2H3,(H,20,25)
InChIKeyKALTVNGOFNJVEZ-UHFFFAOYSA-N
XLogP3.51
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.51
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 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 17379196) is 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is CCOc1ccc(Cc2n[nH]c(=S)n2CC2CCCO2)cc1OCC.
What is the InChIKey of 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KALTVNGOFNJVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-3-22-15-8-7-13(10-16(15)23-4-2)11-17-19-20-18(25)21(17)12-14-6-5-9-24-14/h7-8,10,14H,3-6,9,11-12H2,1-2H3,(H,20,25).
What are the key properties of 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 363.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-diethoxyphenyl)methyl]-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17379196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).