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

C22H27N3O2S — CID 135461043

IUPAC4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)cc(C(C)(C)C)c1
InChIInChI=1S/C22H27N3O2S/c1-21(2,3)13-9-14(22(4,5)6)11-15(10-13)25-19(23-24-20(25)28)17-8-7-16(26)12-18(17)27/h7-12,26-27H,1-6H3,(H,24,28)
InChIKeySGWILUTYODXPEB-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.60
Rot. Bonds2

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

4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135461043) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135461043
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)cc(C(C)(C)C)c1
InChIInChI=1S/C22H27N3O2S/c1-21(2,3)13-9-14(22(4,5)6)11-15(10-13)25-19(23-24-20(25)28)17-8-7-16(26)12-18(17)27/h7-12,26-27H,1-6H3,(H,24,28)
InChIKeySGWILUTYODXPEB-UHFFFAOYSA-N
XLogP5.60
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.60
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

BX-2819
CID 135566474
5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
3-(2,4-dihydroxyphenyl)-4-(1-naphthyl)-1H-1,2,4-triazole-5-thione
CID 2193178
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-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
3-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971883
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
CID 135508238

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135461043) is 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SGWILUTYODXPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-21(2,3)13-9-14(22(4,5)6)11-15(10-13)25-19(23-24-20(25)28)17-8-7-16(26)12-18(17)27/h7-12,26-27H,1-6H3,(H,24,28).
What are the key properties of 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 397.54 g/mol, XLogP of 5.60, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135461043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).