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

C15H12BrN3OS — CID 1324347

IUPAC4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H12BrN3OS/c16-11-6-7-13(20)12(8-11)14-17-18-15(21)19(14)9-10-4-2-1-3-5-10/h1-8,20H,9H2,(H,18,21)
InChIKeyVCPDKEGUUWNTQU-UHFFFAOYSA-N
MW362.25 g/mol
LogP4.12
Rot. Bonds3

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

4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 1324347) has the molecular formula C15H12BrN3OS and a molecular weight of 362.25 g/mol. Its IUPAC name is 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID1324347
Molecular FormulaC15H12BrN3OS
Molecular Weight362.25 g/mol
Exact Mass360.99
IUPAC Name4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESOc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C15H12BrN3OS/c16-11-6-7-13(20)12(8-11)14-17-18-15(21)19(14)9-10-4-2-1-3-5-10/h1-8,20H,9H2,(H,18,21)
InChIKeyVCPDKEGUUWNTQU-UHFFFAOYSA-N
XLogP4.12
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.12
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-benzyl-5-mercapto-4H-1,2,4-triazol-3-yl)phenol
CID 695551
3-(2-Hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione
CID 802040
2,4-Dihydro-5-(2-hydroxyphenyl)-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 738808
5-(5-Bromo-2-hydroxyphenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 800737
4-bromo-2-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 2917807
2-Bromo-4-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536560
4-Bromo-2-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630339
1-[[(E)-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenethyl-thiourea
CID 135676314
3-(3-bromophenyl)-4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135729480
4-Bromo-2-[(3-mercapto-5-phenyl-[1,2,4]triazol-4-ylimino)-methyl]-phenol
CID 135536566
6-(4-Ethyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
CID 719792
4-(4-benzyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)phenol
CID 801877

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione (CID 1324347) is 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is Oc1ccc(Br)cc1-c1n[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is VCPDKEGUUWNTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3OS/c16-11-6-7-13(20)12(8-11)14-17-18-15(21)19(14)9-10-4-2-1-3-5-10/h1-8,20H,9H2,(H,18,21).
What are the key properties of 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 362.25 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(5-bromo-2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1324347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).