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

C17H17N3OS2 — CID 2797303

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCSc1cccc(-n2c(CCc3ccc(O)cc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3OS2/c1-23-15-4-2-3-13(11-15)20-16(18-19-17(20)22)10-7-12-5-8-14(21)9-6-12/h2-6,8-9,11,21H,7,10H2,1H3,(H,19,22)
InChIKeyWFSOIHYEZBJSRL-UHFFFAOYSA-N
MW343.48 g/mol
LogP4.14
Rot. Bonds5

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

3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2797303) has the molecular formula C17H17N3OS2 and a molecular weight of 343.48 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2797303
Molecular FormulaC17H17N3OS2
Molecular Weight343.48 g/mol
Exact Mass343.08
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCSc1cccc(-n2c(CCc3ccc(O)cc3)n[nH]c2=S)c1
InChIInChI=1S/C17H17N3OS2/c1-23-15-4-2-3-13(11-15)20-16(18-19-17(20)22)10-7-12-5-8-14(21)9-6-12/h2-6,8-9,11,21H,7,10H2,1H3,(H,19,22)
InChIKeyWFSOIHYEZBJSRL-UHFFFAOYSA-N
XLogP4.14
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3354482
CID 3354482
CID 11189035
CID 11189035
CID 11359414
CID 11359414
CID 87834891
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CID 90897714
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CID 135487329

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (CID 2797303) is 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is CSc1cccc(-n2c(CCc3ccc(O)cc3)n[nH]c2=S)c1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WFSOIHYEZBJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS2/c1-23-15-4-2-3-13(11-15)20-16(18-19-17(20)22)10-7-12-5-8-14(21)9-6-12/h2-6,8-9,11,21H,7,10H2,1H3,(H,19,22).
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 343.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2797303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).