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

C9H8N4S — CID 6858603

IUPAC4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccccc1
InChIInChI=1S/C9H8N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h1-7H,(H,12,14)/b11-6+
InChIKeySOJDFRMKXRGAEQ-IZZDOVSWSA-N
MW204.26 g/mol
LogP1.82
Rot. Bonds2

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

4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858603) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858603
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1/N=C/c1ccccc1
InChIInChI=1S/C9H8N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h1-7H,(H,12,14)/b11-6+
InChIKeySOJDFRMKXRGAEQ-IZZDOVSWSA-N
XLogP1.82
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858603) is 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1/N=C/c1ccccc1.
What is the InChIKey of 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is SOJDFRMKXRGAEQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H8N4S/c14-9-12-10-7-13(9)11-6-8-4-2-1-3-5-8/h1-7H,(H,12,14)/b11-6+.
What are the key properties of 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione?
4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 204.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-benzylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).