3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione

C16H11N5S — CID 54581359

IUPAC3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1cnc2ccccc2c1
InChIInChI=1S/C16H11N5S/c22-16-20-19-15(11-5-7-17-8-6-11)21(16)13-9-12-3-1-2-4-14(12)18-10-13/h1-10H,(H,20,22)
InChIKeyHZCNXMGYWVMCDF-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.54
Rot. Bonds2

About 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione

3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione (PubChem CID 54581359) has the molecular formula C16H11N5S and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
PubChem CID54581359
Molecular FormulaC16H11N5S
Molecular Weight305.37 g/mol
Exact Mass305.07
IUPAC Name3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1-c1cnc2ccccc2c1
InChIInChI=1S/C16H11N5S/c22-16-20-19-15(11-5-7-17-8-6-11)21(16)13-9-12-3-1-2-4-14(12)18-10-13/h1-10H,(H,20,22)
InChIKeyHZCNXMGYWVMCDF-UHFFFAOYSA-N
XLogP3.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione (CID 54581359) is 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1-c1cnc2ccccc2c1.
What is the InChIKey of 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is HZCNXMGYWVMCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5S/c22-16-20-19-15(11-5-7-17-8-6-11)21(16)13-9-12-3-1-2-4-14(12)18-10-13/h1-10H,(H,20,22).
What are the key properties of 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione?
3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 305.37 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-4-quinolin-3-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 54581359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).