3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

C20H17N3O2S — CID 135926040

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O
InChIInChI=1S/C20H17N3O2S/c1-2-12-10-15(18(25)11-17(12)24)19-21-22-20(26)23(19)16-9-5-7-13-6-3-4-8-14(13)16/h3-11,24-25H,2H2,1H3,(H,22,26)
InChIKeyRULMGXORUZFHEM-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.72
Rot. Bonds3

About 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione

3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 135926040) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID135926040
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O
InChIInChI=1S/C20H17N3O2S/c1-2-12-10-15(18(25)11-17(12)24)19-21-22-20(26)23(19)16-9-5-7-13-6-3-4-8-14(13)16/h3-11,24-25H,2H2,1H3,(H,22,26)
InChIKeyRULMGXORUZFHEM-UHFFFAOYSA-N
XLogP4.72
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 135508238
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CID 135925163
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CID 3001236
CID 3001236
CID 135482208
CID 135482208
CID 58580125
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CID 135971816
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CID 135399734
CID 135399734

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 135926040) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is RULMGXORUZFHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-2-12-10-15(18(25)11-17(12)24)19-21-22-20(26)23(19)16-9-5-7-13-6-3-4-8-14(13)16/h3-11,24-25H,2H2,1H3,(H,22,26).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 363.44 g/mol, XLogP of 4.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135926040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).