3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C18H19N3O3S — CID 143289776

IUPAC3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C18H19N3O3S/c1-18(2,3)13-8-12(14(23)9-15(13)24)16-19-20-17(25)21(16)10-4-6-11(22)7-5-10/h4-9,22-24H,1-3H3,(H,20,25)
InChIKeyQIICCIHOJLBFDS-UHFFFAOYSA-N
MW357.44 g/mol
LogP4.01
Rot. Bonds2

About 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 143289776) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID143289776
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C18H19N3O3S/c1-18(2,3)13-8-12(14(23)9-15(13)24)16-19-20-17(25)21(16)10-4-6-11(22)7-5-10/h4-9,22-24H,1-3H3,(H,20,25)
InChIKeyQIICCIHOJLBFDS-UHFFFAOYSA-N
XLogP4.01
TPSA94.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2,4-dihydroxybenzoic acid;3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione;2,4-dihydroxybenzoic acid
CID 162204595
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-(2,4-dihydroxyphenyl)-4-[4-(fluoroamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143232501
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3730040
4-(4-hydroxyphenyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 142163527
3-(5-bromo-2-methylphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391364
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1258899
4-(4-chlorophenyl)-3-[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]-1H-1,2,4-triazole-5-thione
CID 110208912

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 143289776) is 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is CC(C)(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(O)cc2)c(O)cc1O.
What is the InChIKey of 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QIICCIHOJLBFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-18(2,3)13-8-12(14(23)9-15(13)24)16-19-20-17(25)21(16)10-4-6-11(22)7-5-10/h4-9,22-24H,1-3H3,(H,20,25).
What are the key properties of 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 357.44 g/mol, XLogP of 4.01, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143289776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).