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

C17H16N4OS — CID 6887906

IUPAC4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S)=C\c1ccco1
InChIInChI=1S/C17H16N4OS/c1-12-5-7-14(8-6-12)16-19-20-17(23)21(16)18-11-13(2)10-15-4-3-9-22-15/h3-11H,1-2H3,(H,20,23)/b13-10+,18-11+
InChIKeyHLUKVKRUEGFWIW-HWVXOFFASA-N
MW324.41 g/mol
LogP4.45
Rot. Bonds4

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

4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6887906) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6887906
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S)=C\c1ccco1
InChIInChI=1S/C17H16N4OS/c1-12-5-7-14(8-6-12)16-19-20-17(23)21(16)18-11-13(2)10-15-4-3-9-22-15/h3-11H,1-2H3,(H,20,23)/b13-10+,18-11+
InChIKeyHLUKVKRUEGFWIW-HWVXOFFASA-N
XLogP4.45
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.45
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 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 6887906) is 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is CC(/C=N/n1c(-c2ccc(C)cc2)n[nH]c1=S)=C\c1ccco1.
What is the InChIKey of 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is HLUKVKRUEGFWIW-HWVXOFFASA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-5-7-14(8-6-12)16-19-20-17(23)21(16)18-11-13(2)10-15-4-3-9-22-15/h3-11H,1-2H3,(H,20,23)/b13-10+,18-11+.
What are the key properties of 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 324.41 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6887906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).