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

C15H12IN3OS — CID 11189035

IUPAC3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(I)cc2)cc1
InChIInChI=1S/C15H12IN3OS/c16-11-3-5-12(6-4-11)19-14(17-18-15(19)21)9-10-1-7-13(20)8-2-10/h1-8,20H,9H2,(H,18,21)
InChIKeySJWXTTHJTAWUFY-UHFFFAOYSA-N
MW409.25 g/mol
LogP3.83
Rot. Bonds3

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

3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 11189035) has the molecular formula C15H12IN3OS and a molecular weight of 409.25 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID11189035
Molecular FormulaC15H12IN3OS
Molecular Weight409.25 g/mol
Exact Mass408.97
IUPAC Name3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Cc2n[nH]c(=S)n2-c2ccc(I)cc2)cc1
InChIInChI=1S/C15H12IN3OS/c16-11-3-5-12(6-4-11)19-14(17-18-15(19)21)9-10-1-7-13(20)8-2-10/h1-8,20H,9H2,(H,18,21)
InChIKeySJWXTTHJTAWUFY-UHFFFAOYSA-N
XLogP3.83
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(4-iodophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione (CID 11189035) is 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(Cc2n[nH]c(=S)n2-c2ccc(I)cc2)cc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SJWXTTHJTAWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3OS/c16-11-3-5-12(6-4-11)19-14(17-18-15(19)21)9-10-1-7-13(20)8-2-10/h1-8,20H,9H2,(H,18,21).
What are the key properties of 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione?
3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 409.25 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methyl]-4-(4-iodophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 11189035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).