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

C18H13N3O2S — CID 2193178

IUPAC3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
InChIInChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
InChIKeyISNBTODJGDBLAZ-UHFFFAOYSA-N
MW335.39 g/mol
LogP4.16
Rot. Bonds2

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

3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (PubChem CID 2193178) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
PubChem CID2193178
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1
InChIInChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24)
InChIKeyISNBTODJGDBLAZ-UHFFFAOYSA-N
XLogP4.16
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 54.16
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

4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
3-(5-ethyl-2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135926040
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
CID 135508238
3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 137317285
1-(2,4-Dihydroxybenzylidene)-4-(naphth-1-yl)-3-thiosemicarbazide
CID 135925163
4-(4-fluorophenyl)-3-(3-hydroxy-2-naphthyl)-1H-1,2,4-triazole-5-thione
CID 3001236
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-naphthalen-1-ylthiourea
CID 135482208
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135971816
3-(4-fluoro-2-hydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 135425185
3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135453051

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione (CID 2193178) is 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2-c2cccc3ccccc23)c(O)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ISNBTODJGDBLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c22-12-8-9-14(16(23)10-12)17-19-20-18(24)21(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10,22-23H,(H,20,24).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 335.39 g/mol, XLogP of 4.16, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2193178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).