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

C19H21N3O2S — CID 135525535

IUPAC4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-3-4-5-13-6-9-16(12(2)10-13)22-18(20-21-19(22)25)15-8-7-14(23)11-17(15)24/h6-11,23-24H,3-5H2,1-2H3,(H,21,25)
InChIKeyNCLAGVKPHFBXBQ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.66
Rot. Bonds5

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

4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135525535) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135525535
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCCCc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c(C)c1
InChIInChI=1S/C19H21N3O2S/c1-3-4-5-13-6-9-16(12(2)10-13)22-18(20-21-19(22)25)15-8-7-14(23)11-17(15)24/h6-11,23-24H,3-5H2,1-2H3,(H,21,25)
InChIKeyNCLAGVKPHFBXBQ-UHFFFAOYSA-N
XLogP4.66
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 135525535) is 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is CCCCc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NCLAGVKPHFBXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-4-5-13-6-9-16(12(2)10-13)22-18(20-21-19(22)25)15-8-7-14(23)11-17(15)24/h6-11,23-24H,3-5H2,1-2H3,(H,21,25).
What are the key properties of 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 355.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butyl-2-methylphenyl)-3-(2,4-dihydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135525535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).