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

C15H12N4OS — CID 6887609

IUPAC3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C15H12N4OS/c21-15-18-17-14(13-9-5-11-20-13)19(15)16-10-4-8-12-6-2-1-3-7-12/h1-11H,(H,18,21)/b8-4+,16-10+
InChIKeyQNJXJRCFXHNHSH-PVZXKMMOSA-N
MW296.36 g/mol
LogP3.75
Rot. Bonds4

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

3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6887609) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6887609
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/C=C/c1ccccc1
InChIInChI=1S/C15H12N4OS/c21-15-18-17-14(13-9-5-11-20-13)19(15)16-10-4-8-12-6-2-1-3-7-12/h1-11H,(H,18,21)/b8-4+,16-10+
InChIKeyQNJXJRCFXHNHSH-PVZXKMMOSA-N
XLogP3.75
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.75
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-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6887609) is 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C/C=C/c1ccccc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is QNJXJRCFXHNHSH-PVZXKMMOSA-N. The full InChI is InChI=1S/C15H12N4OS/c21-15-18-17-14(13-9-5-11-20-13)19(15)16-10-4-8-12-6-2-1-3-7-12/h1-11H,(H,18,21)/b8-4+,16-10+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 296.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6887609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).