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

C13H9ClN4OS — CID 6861246

IUPAC4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)8-15-18-12(16-17-13(18)20)11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8+
InChIKeyQIHKXJMAMVEEJC-OVCLIPMQSA-N
MW304.76 g/mol
LogP3.74
Rot. Bonds3

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

4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6861246) has the molecular formula C13H9ClN4OS and a molecular weight of 304.76 g/mol. Its IUPAC name is 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6861246
Molecular FormulaC13H9ClN4OS
Molecular Weight304.76 g/mol
Exact Mass304.02
IUPAC Name4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)8-15-18-12(16-17-13(18)20)11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8+
InChIKeyQIHKXJMAMVEEJC-OVCLIPMQSA-N
XLogP3.74
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.76
LogP ≤ 53.74
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)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 6861246) is 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc(Cl)c1.
What is the InChIKey of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QIHKXJMAMVEEJC-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H9ClN4OS/c14-10-4-1-3-9(7-10)8-15-18-12(16-17-13(18)20)11-5-2-6-19-11/h1-8H,(H,17,20)/b15-8+.
What are the key properties of 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 304.76 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(3-chlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6861246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).