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

C12H12F2N4OS2 — CID 9357930

IUPAC3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)SCc1ccc(/C=N\n2c(C3CC3)n[nH]c2=S)o1
InChIInChI=1S/C12H12F2N4OS2/c13-11(14)21-6-9-4-3-8(19-9)5-15-18-10(7-1-2-7)16-17-12(18)20/h3-5,7,11H,1-2,6H2,(H,17,20)/b15-5-
InChIKeyJSPJBARGPWSGBI-WCSRMQSCSA-N
MW330.39 g/mol
LogP3.75
Rot. Bonds6

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

3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9357930) has the molecular formula C12H12F2N4OS2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9357930
Molecular FormulaC12H12F2N4OS2
Molecular Weight330.39 g/mol
Exact Mass330.04
IUPAC Name3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESFC(F)SCc1ccc(/C=N\n2c(C3CC3)n[nH]c2=S)o1
InChIInChI=1S/C12H12F2N4OS2/c13-11(14)21-6-9-4-3-8(19-9)5-15-18-10(7-1-2-7)16-17-12(18)20/h3-5,7,11H,1-2,6H2,(H,17,20)/b15-5-
InChIKeyJSPJBARGPWSGBI-WCSRMQSCSA-N
XLogP3.75
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.75
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'}

Analyze 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

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Related Compounds

3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
ethyl 4-[5-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]furan-2-yl]benzoate
CID 9358444
3-cyclohexyl-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390439
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776208
4-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-[(2S)-oxolan-2-yl]-1H-1,2,4-triazole-5-thione
CID 9397084
3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
3-cyclopropyl-4-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358191

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9357930) is 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is FC(F)SCc1ccc(/C=N\n2c(C3CC3)n[nH]c2=S)o1.
What is the InChIKey of 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is JSPJBARGPWSGBI-WCSRMQSCSA-N. The full InChI is InChI=1S/C12H12F2N4OS2/c13-11(14)21-6-9-4-3-8(19-9)5-15-18-10(7-1-2-7)16-17-12(18)20/h3-5,7,11H,1-2,6H2,(H,17,20)/b15-5-.
What are the key properties of 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 330.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(Z)-[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9357930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).