3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C21H19N3O3S — CID 135971816

IUPAC3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
InChIInChI=1S/C21H19N3O3S/c1-26-11-12-27-15-9-10-17(19(25)13-15)20-22-23-21(28)24(20)18-8-4-6-14-5-2-3-7-16(14)18/h2-10,13,25H,11-12H2,1H3,(H,23,28)
InChIKeyOZASOSPCYINUQC-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.48
Rot. Bonds6

About 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135971816) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID135971816
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCOCCOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
InChIInChI=1S/C21H19N3O3S/c1-26-11-12-27-15-9-10-17(19(25)13-15)20-22-23-21(28)24(20)18-8-4-6-14-5-2-3-7-16(14)18/h2-10,13,25H,11-12H2,1H3,(H,23,28)
InChIKeyOZASOSPCYINUQC-UHFFFAOYSA-N
XLogP4.48
TPSA72.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 135971816) is 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is COCCOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1.
What is the InChIKey of 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is OZASOSPCYINUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-26-11-12-27-15-9-10-17(19(25)13-15)20-22-23-21(28)24(20)18-8-4-6-14-5-2-3-7-16(14)18/h2-10,13,25H,11-12H2,1H3,(H,23,28).
What are the key properties of 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 393.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135971816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).