4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

C14H11N5S — CID 6858358

IUPAC4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccccc1
InChIInChI=1S/C14H11N5S/c20-14-18-17-13(12-8-4-5-9-15-12)19(14)16-10-11-6-2-1-3-7-11/h1-10H,(H,18,20)/b16-10+
InChIKeyGALNGBXIGPDSLA-MHWRWJLKSA-N
MW281.34 g/mol
LogP2.88
Rot. Bonds3

About 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione

4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6858358) has the molecular formula C14H11N5S and a molecular weight of 281.34 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID6858358
Molecular FormulaC14H11N5S
Molecular Weight281.34 g/mol
Exact Mass281.07
IUPAC Name4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccccc1
InChIInChI=1S/C14H11N5S/c20-14-18-17-13(12-8-4-5-9-15-12)19(14)16-10-11-6-2-1-3-7-11/h1-10H,(H,18,20)/b16-10+
InChIKeyGALNGBXIGPDSLA-MHWRWJLKSA-N
XLogP2.88
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 5390494
4-[(4-fluorophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 668593
4-[(E)-(4-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859082
4-[(E)-(4-propan-2-ylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859367
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
4-[(2-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929800
4-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 136736818
3-phenyl-4-(pyridin-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668474
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 950761
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione (CID 6858358) is 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is GALNGBXIGPDSLA-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H11N5S/c20-14-18-17-13(12-8-4-5-9-15-12)19(14)16-10-11-6-2-1-3-7-11/h1-10H,(H,18,20)/b16-10+.
What are the key properties of 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione?
4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 281.34 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).