4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C13H8Cl2N4OS — CID 6860258

IUPAC4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H8Cl2N4OS/c14-9-3-1-4-10(15)8(9)7-16-19-12(17-18-13(19)21)11-5-2-6-20-11/h1-7H,(H,18,21)/b16-7+
InChIKeyCUKPMPLHZPXTQA-FRKPEAEDSA-N
MW339.21 g/mol
LogP4.39
Rot. Bonds3

About 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6860258) has the molecular formula C13H8Cl2N4OS and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6860258
Molecular FormulaC13H8Cl2N4OS
Molecular Weight339.21 g/mol
Exact Mass337.98
IUPAC Name4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1/N=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C13H8Cl2N4OS/c14-9-3-1-4-10(15)8(9)7-16-19-12(17-18-13(19)21)11-5-2-6-20-11/h1-7H,(H,18,21)/b16-7+
InChIKeyCUKPMPLHZPXTQA-FRKPEAEDSA-N
XLogP4.39
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.39
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 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 6860258) is 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1/N=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CUKPMPLHZPXTQA-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H8Cl2N4OS/c14-9-3-1-4-10(15)8(9)7-16-19-12(17-18-13(19)21)11-5-2-6-20-11/h1-7H,(H,18,21)/b16-7+.
What are the key properties of 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 339.21 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6860258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).