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

C13H8BrFN4OS — CID 1187870

IUPAC4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Br)cc1C=Nn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H8BrFN4OS/c14-9-3-4-10(15)8(6-9)7-16-19-12(17-18-13(19)21)11-2-1-5-20-11/h1-7H,(H,18,21)
InChIKeyAHLGJVTZKGSQHC-UHFFFAOYSA-N
MW367.20 g/mol
LogP3.98
Rot. Bonds3

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

4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1187870) has the molecular formula C13H8BrFN4OS and a molecular weight of 367.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1187870
Molecular FormulaC13H8BrFN4OS
Molecular Weight367.20 g/mol
Exact Mass365.96
IUPAC Name4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESFc1ccc(Br)cc1C=Nn1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C13H8BrFN4OS/c14-9-3-4-10(15)8(6-9)7-16-19-12(17-18-13(19)21)11-2-1-5-20-11/h1-7H,(H,18,21)
InChIKeyAHLGJVTZKGSQHC-UHFFFAOYSA-N
XLogP3.98
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 53.98
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-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 1187870) is 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is Fc1ccc(Br)cc1C=Nn1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AHLGJVTZKGSQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4OS/c14-9-3-4-10(15)8(6-9)7-16-19-12(17-18-13(19)21)11-2-1-5-20-11/h1-7H,(H,18,21).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 367.20 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1187870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).