4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

C15H10F3N5O4S — CID 6221443

IUPAC4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(OCc2ccc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)o2)cc1
InChIInChI=1S/C15H10F3N5O4S/c16-15(17,18)13-20-21-14(28)22(13)19-7-11-5-6-12(27-11)8-26-10-3-1-9(2-4-10)23(24)25/h1-7H,8H2,(H,21,28)/b19-7-
InChIKeyYTDACGOKEYPHFM-GXHLCREISA-N
MW413.34 g/mol
LogP3.92
Rot. Bonds6

About 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6221443) has the molecular formula C15H10F3N5O4S and a molecular weight of 413.34 g/mol. Its IUPAC name is 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
PubChem CID6221443
Molecular FormulaC15H10F3N5O4S
Molecular Weight413.34 g/mol
Exact Mass413.04
IUPAC Name4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(OCc2ccc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)o2)cc1
InChIInChI=1S/C15H10F3N5O4S/c16-15(17,18)13-20-21-14(28)22(13)19-7-11-5-6-12(27-11)8-26-10-3-1-9(2-4-10)23(24)25/h1-7H,8H2,(H,21,28)/b19-7-
InChIKeyYTDACGOKEYPHFM-GXHLCREISA-N
XLogP3.92
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19581073
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952
4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211335
3-(difluoromethyl)-4-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776208
4-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 45145412
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(Z)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851712
4-[(E)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 19587889
3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3000697
4-[(E)-[5-[(4-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 19587826
methyl 5-[[2,6-dimethoxy-4-[(E)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 17021535
methyl 5-[[2,6-dimethoxy-4-[(Z)-[5-sulfanylidene-3-(trifluoromethyl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 6314006

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione (CID 6221443) is 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(OCc2ccc(/C=N\n3c(C(F)(F)F)n[nH]c3=S)o2)cc1.
What is the InChIKey of 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is YTDACGOKEYPHFM-GXHLCREISA-N. The full InChI is InChI=1S/C15H10F3N5O4S/c16-15(17,18)13-20-21-14(28)22(13)19-7-11-5-6-12(27-11)8-26-10-3-1-9(2-4-10)23(24)25/h1-7H,8H2,(H,21,28)/b19-7-.
What are the key properties of 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 413.34 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6221443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).