4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

C17H16BrN3O2S — CID 135407813

IUPAC4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c(O)cc1O
InChIInChI=1S/C17H16BrN3O2S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(24)21(16)11-5-3-10(18)4-6-11/h3-9,22-23H,1-2H3,(H,20,24)
InChIKeyHXNRVBIGZUVGEU-UHFFFAOYSA-N
MW406.31 g/mol
LogP4.89
Rot. Bonds3

About 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione

4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135407813) has the molecular formula C17H16BrN3O2S and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135407813
Molecular FormulaC17H16BrN3O2S
Molecular Weight406.31 g/mol
Exact Mass405.01
IUPAC Name4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c(O)cc1O
InChIInChI=1S/C17H16BrN3O2S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(24)21(16)11-5-3-10(18)4-6-11/h3-9,22-23H,1-2H3,(H,20,24)
InChIKeyHXNRVBIGZUVGEU-UHFFFAOYSA-N
XLogP4.89
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.89
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-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzenesulfonamide
CID 135971883
3-(2-Hydroxyphenyl)-4-(4-bromophenyl)-5-mercaptotriazole
CID 2389212
3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione
CID 135508238
3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135399734
3-(2,4-dihydroxyphenyl)-4-(4-fluoro-2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 135453051
3-(2,4-dihydroxyphenyl)-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135505765
3-(2,4-dihydroxyphenyl)-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 135513106
4-[4-(4-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]phenol
CID 1040031
4-(5-mercapto-4-(o-tolyl)-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 946103

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 135407813) is 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)c(O)cc1O.
What is the InChIKey of 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HXNRVBIGZUVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S/c1-9(2)12-7-13(15(23)8-14(12)22)16-19-20-17(24)21(16)11-5-3-10(18)4-6-11/h3-9,22-23H,1-2H3,(H,20,24).
What are the key properties of 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 406.31 g/mol, XLogP of 4.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(2,4-dihydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135407813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).