4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

C18H19N3OS — CID 2796668

IUPAC4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCc3ccc(O)cc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C18H19N3OS/c1-12-3-9-16(13(2)11-12)21-17(19-20-18(21)23)10-6-14-4-7-15(22)8-5-14/h3-5,7-9,11,22H,6,10H2,1-2H3,(H,20,23)
InChIKeyASQVWTNHYZMYBS-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.04
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione

4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2796668) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
PubChem CID2796668
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CCc3ccc(O)cc3)n[nH]c2=S)c(C)c1
InChIInChI=1S/C18H19N3OS/c1-12-3-9-16(13(2)11-12)21-17(19-20-18(21)23)10-6-14-4-7-15(22)8-5-14/h3-5,7-9,11,22H,6,10H2,1-2H3,(H,20,23)
InChIKeyASQVWTNHYZMYBS-UHFFFAOYSA-N
XLogP4.04
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione (CID 2796668) is 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CCc3ccc(O)cc3)n[nH]c2=S)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is ASQVWTNHYZMYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-12-3-9-16(13(2)11-12)21-17(19-20-18(21)23)10-6-14-4-7-15(22)8-5-14/h3-5,7-9,11,22H,6,10H2,1-2H3,(H,20,23).
What are the key properties of 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione?
4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 325.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-3-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2796668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).