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

C16H15N5S — CID 5410297

IUPAC3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC/C(=N\n1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccncc1
InChIInChI=1S/C16H15N5S/c1-11-3-5-14(6-4-11)15-18-19-16(22)21(15)20-12(2)13-7-9-17-10-8-13/h3-10H,1-2H3,(H,19,22)/b20-12+
InChIKeyDXYZWYONQSNYMJ-UDWIEESQSA-N
MW309.40 g/mol
LogP3.58
Rot. Bonds3

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

3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 5410297) has the molecular formula C16H15N5S and a molecular weight of 309.40 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID5410297
Molecular FormulaC16H15N5S
Molecular Weight309.40 g/mol
Exact Mass309.10
IUPAC Name3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC/C(=N\n1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccncc1
InChIInChI=1S/C16H15N5S/c1-11-3-5-14(6-4-11)15-18-19-16(22)21(15)20-12(2)13-7-9-17-10-8-13/h3-10H,1-2H3,(H,19,22)/b20-12+
InChIKeyDXYZWYONQSNYMJ-UDWIEESQSA-N
XLogP3.58
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione (CID 5410297) is 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione is C/C(=N\n1c(-c2ccc(C)cc2)n[nH]c1=S)c1ccncc1.
What is the InChIKey of 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is DXYZWYONQSNYMJ-UDWIEESQSA-N. The full InChI is InChI=1S/C16H15N5S/c1-11-3-5-14(6-4-11)15-18-19-16(22)21(15)20-12(2)13-7-9-17-10-8-13/h3-10H,1-2H3,(H,19,22)/b20-12+.
What are the key properties of 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione?
3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 309.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-[(E)-1-pyridin-4-ylethylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5410297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).