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

C13H9BrN4S — CID 917341

IUPAC4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)
InChIKeyZXIKEBHLRTYJHA-UHFFFAOYSA-N
MW333.21 g/mol
LogP3.75
Rot. Bonds2

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

4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 917341) has the molecular formula C13H9BrN4S and a molecular weight of 333.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID917341
Molecular FormulaC13H9BrN4S
Molecular Weight333.21 g/mol
Exact Mass331.97
IUPAC Name4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C13H9BrN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)
InChIKeyZXIKEBHLRTYJHA-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 712741
4-(3-fluoro-5-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 79050145
4-(3-chlorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 738544
3,4-bis(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 789064
4-(4-chloro-3-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 107622235
4-(2-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 969943
3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
CID 54581359
4-(2-bromo-5-chloro-4-methylphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 104724552
4-(4-bromophenyl)-3-isoquinolin-3-yl-1H-1,2,4-triazole-5-thione
CID 78320581
4-amino-3-(4-bromophenyl)-1H-1,2,4-triazole-5-thione
CID 3118950
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 3730040
3-(4-bromophenyl)-4-(2,4-dimethylphenyl)-1H-1,2,4-triazole-5-thione
CID 991288

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 917341) is 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is ZXIKEBHLRTYJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19).
What are the key properties of 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 333.21 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 917341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).