3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

C18H16N4OS — CID 6864858

IUPAC3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C18H16N4OS/c24-18-21-20-17(14-23-16-11-5-2-6-12-16)22(18)19-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H,21,24)/b10-7+,19-13+
InChIKeyJFUYITAUOUIGLI-CIOYMBLNSA-N
MW336.42 g/mol
LogP4.07
Rot. Bonds6

About 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione

3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6864858) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6864858
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(COc2ccccc2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C18H16N4OS/c24-18-21-20-17(14-23-16-11-5-2-6-12-16)22(18)19-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H,21,24)/b10-7+,19-13+
InChIKeyJFUYITAUOUIGLI-CIOYMBLNSA-N
XLogP4.07
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.07
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-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6864858) is 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(COc2ccccc2)n1/N=C/C=C/c1ccccc1.
What is the InChIKey of 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JFUYITAUOUIGLI-CIOYMBLNSA-N. The full InChI is InChI=1S/C18H16N4OS/c24-18-21-20-17(14-23-16-11-5-2-6-12-16)22(18)19-13-7-10-15-8-3-1-4-9-15/h1-13H,14H2,(H,21,24)/b10-7+,19-13+.
What are the key properties of 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 336.42 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6864858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).