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

C13H8Br2N4S — CID 61470036

IUPAC4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1cc(Br)ccc1Br
InChIInChI=1S/C13H8Br2N4S/c14-9-3-4-10(15)11(6-9)19-12(17-18-13(19)20)8-2-1-5-16-7-8/h1-7H,(H,18,20)
InChIKeyUYKBHFRILDUTIC-UHFFFAOYSA-N
MW412.11 g/mol
LogP4.52
Rot. Bonds2

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

4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 61470036) has the molecular formula C13H8Br2N4S and a molecular weight of 412.11 g/mol. Its IUPAC name is 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID61470036
Molecular FormulaC13H8Br2N4S
Molecular Weight412.11 g/mol
Exact Mass409.88
IUPAC Name4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cccnc2)n1-c1cc(Br)ccc1Br
InChIInChI=1S/C13H8Br2N4S/c14-9-3-4-10(15)11(6-9)19-12(17-18-13(19)20)8-2-1-5-16-7-8/h1-7H,(H,18,20)
InChIKeyUYKBHFRILDUTIC-UHFFFAOYSA-N
XLogP4.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.11
LogP ≤ 54.52
H-Bond Donors ≤ 51
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-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione (CID 61470036) is 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cccnc2)n1-c1cc(Br)ccc1Br.
What is the InChIKey of 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is UYKBHFRILDUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2N4S/c14-9-3-4-10(15)11(6-9)19-12(17-18-13(19)20)8-2-1-5-16-7-8/h1-7H,(H,18,20).
What are the key properties of 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione?
4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 412.11 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dibromophenyl)-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61470036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).