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

C16H15N3OS2 — CID 11359414

IUPAC3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCSc1cccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3OS2/c1-22-14-4-2-3-12(10-14)19-15(17-18-16(19)21)9-11-5-7-13(20)8-6-11/h2-8,10,20H,9H2,1H3,(H,18,21)
InChIKeyMRCZUSHYNCEZAK-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.95
Rot. Bonds4

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

3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11359414) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID11359414
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC Name3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCSc1cccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=S)c1
InChIInChI=1S/C16H15N3OS2/c1-22-14-4-2-3-12(10-14)19-15(17-18-16(19)21)9-11-5-7-13(20)8-6-11/h2-8,10,20H,9H2,1H3,(H,18,21)
InChIKeyMRCZUSHYNCEZAK-UHFFFAOYSA-N
XLogP3.95
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
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 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione (CID 11359414) is 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is CSc1cccc(-n2c(Cc3ccc(O)cc3)n[nH]c2=S)c1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is MRCZUSHYNCEZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c1-22-14-4-2-3-12(10-14)19-15(17-18-16(19)21)9-11-5-7-13(20)8-6-11/h2-8,10,20H,9H2,1H3,(H,18,21).
What are the key properties of 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]-4-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11359414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).