3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C15H14N4OS — CID 24814793

IUPAC3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESNc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H14N4OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10,16H2,(H,18,21)
InChIKeyHQLVGHMXFPUJFW-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.09
Rot. Bonds4

About 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 24814793) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID24814793
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESNc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1
InChIInChI=1S/C15H14N4OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10,16H2,(H,18,21)
InChIKeyHQLVGHMXFPUJFW-UHFFFAOYSA-N
XLogP3.09
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 24814793) is 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Nc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HQLVGHMXFPUJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10,16H2,(H,18,21).
What are the key properties of 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 24814793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).