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

C22H21N3O2S — CID 136597480

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3c(CC)cccc23)c(O)cc1O
InChIInChI=1S/C22H21N3O2S/c1-3-13-7-5-9-16-15(13)8-6-10-18(16)25-21(23-24-22(25)28)17-11-14(4-2)19(26)12-20(17)27/h5-12,26-27H,3-4H2,1-2H3,(H,24,28)
InChIKeyHRQOBLBSTDKWGX-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.29
Rot. Bonds4

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

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 136597480) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID136597480
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3c(CC)cccc23)c(O)cc1O
InChIInChI=1S/C22H21N3O2S/c1-3-13-7-5-9-16-15(13)8-6-10-18(16)25-21(23-24-22(25)28)17-11-14(4-2)19(26)12-20(17)27/h5-12,26-27H,3-4H2,1-2H3,(H,24,28)
InChIKeyHRQOBLBSTDKWGX-UHFFFAOYSA-N
XLogP5.29
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.29
H-Bond Donors ≤ 53
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 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 136597480) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc3c(CC)cccc23)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HRQOBLBSTDKWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-13-7-5-9-16-15(13)8-6-10-18(16)25-21(23-24-22(25)28)17-11-14(4-2)19(26)12-20(17)27/h5-12,26-27H,3-4H2,1-2H3,(H,24,28).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 391.50 g/mol, XLogP of 5.29, 4 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-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 136597480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).