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

C16H14N4OS — CID 6881583

IUPAC3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2ccco2)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C16H14N4OS/c1-12(10-13-6-3-2-4-7-13)11-17-20-15(18-19-16(20)22)14-8-5-9-21-14/h2-11H,1H3,(H,19,22)/b12-10+,17-11+
InChIKeyNNIHUDSQNQLACM-SVSXJNCISA-N
MW310.38 g/mol
LogP4.14
Rot. Bonds4

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

3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6881583) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6881583
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2ccco2)n[nH]c1=S)=C\c1ccccc1
InChIInChI=1S/C16H14N4OS/c1-12(10-13-6-3-2-4-7-13)11-17-20-15(18-19-16(20)22)14-8-5-9-21-14/h2-11H,1H3,(H,19,22)/b12-10+,17-11+
InChIKeyNNIHUDSQNQLACM-SVSXJNCISA-N
XLogP4.14
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 54.14
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)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione (CID 6881583) is 3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-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)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is CC(/C=N/n1c(-c2ccco2)n[nH]c1=S)=C\c1ccccc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is NNIHUDSQNQLACM-SVSXJNCISA-N. The full InChI is InChI=1S/C16H14N4OS/c1-12(10-13-6-3-2-4-7-13)11-17-20-15(18-19-16(20)22)14-8-5-9-21-14/h2-11H,1H3,(H,19,22)/b12-10+,17-11+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 310.38 g/mol, XLogP of 4.14, 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)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6881583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).