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

C37H41N3O11S — CID 162204595

IUPAC5-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
SMILESCC(C)(C)c1cc(C(=O)O)c(O)cc1O.COc1ccc(-n2c(-c3cc(C(C)(C)C)c(O)cc3O)n[nH]c2=S)cc1.O=C(O)c1ccc(O)cc1O
InChIInChI=1S/C19H21N3O3S.C11H14O4.C7H6O4/c1-19(2,3)14-9-13(15(23)10-16(14)24)17-20-21-18(26)22(17)11-5-7-12(25-4)8-6-11;1-11(2,3)7-4-6(10(14)15)8(12)5-9(7)13;8-4-1-2-5(7(10)11)6(9)3-4/h5-10,23-24H,1-4H3,(H,21,26);4-5,12-13H,1-3H3,(H,14,15);1-3,8-9H,(H,10,11)
InChIKeyZSAGXKDPRDHLQP-UHFFFAOYSA-N
MW735.81 g/mol
LogP7.20
Rot. Bonds5

About 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

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 (PubChem CID 162204595) has the molecular formula C37H41N3O11S and a molecular weight of 735.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID162204595
Molecular FormulaC37H41N3O11S
Molecular Weight735.81 g/mol
Exact Mass735.25
IUPAC Name5-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
SMILESCC(C)(C)c1cc(C(=O)O)c(O)cc1O.COc1ccc(-n2c(-c3cc(C(C)(C)C)c(O)cc3O)n[nH]c2=S)cc1.O=C(O)c1ccc(O)cc1O
InChIInChI=1S/C19H21N3O3S.C11H14O4.C7H6O4/c1-19(2,3)14-9-13(15(23)10-16(14)24)17-20-21-18(26)22(17)11-5-7-12(25-4)8-6-11;1-11(2,3)7-4-6(10(14)15)8(12)5-9(7)13;8-4-1-2-5(7(10)11)6(9)3-4/h5-10,23-24H,1-4H3,(H,21,26);4-5,12-13H,1-3H3,(H,14,15);1-3,8-9H,(H,10,11)
InChIKeyZSAGXKDPRDHLQP-UHFFFAOYSA-N
XLogP7.20
TPSA238.82 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500735.81
LogP ≤ 57.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-(5-tert-butyl-2,4-dihydroxyphenyl)-4-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 143289776
3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 1258899
4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 12877026
3-(4-hydroxy-2-methylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620801
4-(4-chlorophenyl)-3-(2,4-dihydroxy-5-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143627798
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
1-[4-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]ethanone
CID 704743
4-(4-methoxyphenyl)-3-(2,3,4-trimethoxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 87761601
4-(4-fluorophenyl)-3-(3-hydroxynaphthalen-2-yl)-1H-1,2,4-triazole-5-thione
CID 3001236
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135616800
3-(4-methoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 764320

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(C(=O)O)c(O)cc1O.COc1ccc(-n2c(-c3cc(C(C)(C)C)c(O)cc3O)n[nH]c2=S)cc1.O=C(O)c1ccc(O)cc1O.
What is the InChIKey of 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?
The InChIKey is ZSAGXKDPRDHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S.C11H14O4.C7H6O4/c1-19(2,3)14-9-13(15(23)10-16(14)24)17-20-21-18(26)22(17)11-5-7-12(25-4)8-6-11;1-11(2,3)7-4-6(10(14)15)8(12)5-9(7)13;8-4-1-2-5(7(10)11)6(9)3-4/h5-10,23-24H,1-4H3,(H,21,26);4-5,12-13H,1-3H3,(H,14,15);1-3,8-9H,(H,10,11).
What are the key properties of 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?
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 has a molecular weight of 735.81 g/mol, XLogP of 7.20, 5 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162204595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).