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

C11H7BrN4OS2 — CID 1309395

IUPAC4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1N=Cc1ccc(Br)s1
InChIInChI=1S/C11H7BrN4OS2/c12-9-4-3-7(19-9)6-13-16-10(14-15-11(16)18)8-2-1-5-17-8/h1-6H,(H,15,18)
InChIKeyGWNFRNHSIOCVTB-UHFFFAOYSA-N
MW355.24 g/mol
LogP3.91
Rot. Bonds3

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

4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1309395) has the molecular formula C11H7BrN4OS2 and a molecular weight of 355.24 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1309395
Molecular FormulaC11H7BrN4OS2
Molecular Weight355.24 g/mol
Exact Mass353.92
IUPAC Name4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccco2)n1N=Cc1ccc(Br)s1
InChIInChI=1S/C11H7BrN4OS2/c12-9-4-3-7(19-9)6-13-16-10(14-15-11(16)18)8-2-1-5-17-8/h1-6H,(H,15,18)
InChIKeyGWNFRNHSIOCVTB-UHFFFAOYSA-N
XLogP3.91
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-4-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390478
4-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461532
4-(benzylideneamino)-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 6882623
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
4-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6886396
4-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461523
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390452
4-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 9461528
3-(furan-2-yl)-4-[(Z)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5425008

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 1309395) is 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccco2)n1N=Cc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GWNFRNHSIOCVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4OS2/c12-9-4-3-7(19-9)6-13-16-10(14-15-11(16)18)8-2-1-5-17-8/h1-6H,(H,15,18).
What are the key properties of 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 355.24 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1309395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).