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

C14H11N3O2S — CID 935776

IUPAC3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)c(O)c1
InChIInChI=1S/C14H11N3O2S/c18-10-6-7-11(12(19)8-10)13-15-16-14(20)17(13)9-4-2-1-3-5-9/h1-8,18-19H,(H,16,20)
InChIKeyIHJVYLCDCXJPSL-UHFFFAOYSA-N
MW285.33 g/mol
LogP3.01
Rot. Bonds2

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

3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 935776) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID935776
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC Name3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)c(O)c1
InChIInChI=1S/C14H11N3O2S/c18-10-6-7-11(12(19)8-10)13-15-16-14(20)17(13)9-4-2-1-3-5-9/h1-8,18-19H,(H,16,20)
InChIKeyIHJVYLCDCXJPSL-UHFFFAOYSA-N
XLogP3.01
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 53.01
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

CID 135509930
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CID 950321
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CID 2796666
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CID 704088
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CID 135676221
CID 135676221
CID 2193178
CID 2193178
CID 135926040
CID 135926040
CID 3372994
CID 3372994
CID 136088931
CID 136088931
CID 136088932
CID 136088932
CID 135453202
CID 135453202
CID 135475931
CID 135475931

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione (CID 935776) is 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)c(O)c1.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IHJVYLCDCXJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c18-10-6-7-11(12(19)8-10)13-15-16-14(20)17(13)9-4-2-1-3-5-9/h1-8,18-19H,(H,16,20).
What are the key properties of 3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 285.33 g/mol, XLogP of 3.01, 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-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 935776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).