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

C14H12N4OS — CID 6858351

IUPAC3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C14H12N4OS/c1-10-4-6-11(7-5-10)9-15-18-13(16-17-14(18)20)12-3-2-8-19-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKeyJCBDBOWOQYOUJO-OQLLNIDSSA-N
MW284.34 g/mol
LogP3.39
Rot. Bonds3

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

3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6858351) has the molecular formula C14H12N4OS and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6858351
Molecular FormulaC14H12N4OS
Molecular Weight284.34 g/mol
Exact Mass284.07
IUPAC Name3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1
InChIInChI=1S/C14H12N4OS/c1-10-4-6-11(7-5-10)9-15-18-13(16-17-14(18)20)12-3-2-8-19-12/h2-9H,1H3,(H,17,20)/b15-9+
InChIKeyJCBDBOWOQYOUJO-OQLLNIDSSA-N
XLogP3.39
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.39
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)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6858351) is 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JCBDBOWOQYOUJO-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H12N4OS/c1-10-4-6-11(7-5-10)9-15-18-13(16-17-14(18)20)12-3-2-8-19-12/h2-9H,1H3,(H,17,20)/b15-9+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 284.34 g/mol, XLogP of 3.39, 3 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)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6858351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).