4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

C14H10BrN3OS — CID 1040031

IUPAC4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H10BrN3OS/c15-10-3-5-11(6-4-10)18-13(16-17-14(18)20)9-1-7-12(19)8-2-9/h1-8,19H,(H,17,20)
InChIKeyDLUHGSMMCFOLJV-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.06
Rot. Bonds2

About 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione

4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1040031) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1040031
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H10BrN3OS/c15-10-3-5-11(6-4-10)18-13(16-17-14(18)20)9-1-7-12(19)8-2-9/h1-8,19H,(H,17,20)
InChIKeyDLUHGSMMCFOLJV-UHFFFAOYSA-N
XLogP4.06
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.06
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-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1040031) is 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(-c2n[nH]c(=S)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DLUHGSMMCFOLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-10-3-5-11(6-4-10)18-13(16-17-14(18)20)9-1-7-12(19)8-2-9/h1-8,19H,(H,17,20).
What are the key properties of 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 348.23 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1040031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).