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

C14H10BrN3OS — CID 2389212

IUPAC4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)18-13(16-17-14(18)20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20)
InChIKeyKUMSNWAQJIDGRP-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.06
Rot. Bonds2

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

4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 2389212) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID2389212
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)18-13(16-17-14(18)20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20)
InChIKeyKUMSNWAQJIDGRP-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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Related Compounds

2,4-Dihydro-5-(2-hydroxyphenyl)-4-phenyl-3H-1,2,4-triazole-3-thione
CID 704088
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
4-benzyl-5-(5-bromo-2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1324347
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(2-hydroxyphenyl)-4-(2-methylphenyl)-
CID 3067430
5-Bromo-2-hydroxybenzaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 135478423
5-(Hydroxybenzyl)-4-(4-bromophenyl)-2H-1,2,4-triazole-3-thione (5a)
CID 129010625
4-(3,4-difluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162671612
4-(4-fluorophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162672364
5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione
CID 863603
5-Bromo-2-hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560363
1-[(5-Bromo-2-hydroxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 1011181
4-(4-fluorophenyl)-3-(4-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135506535

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 2389212) is 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is KUMSNWAQJIDGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)18-13(16-17-14(18)20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20).
What are the key properties of 4-(4-bromophenyl)-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-(2-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-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2389212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).