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

C15H11F2N5O4S — CID 19581073

IUPAC3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(OCc2ccc(/C=N/n3c(C(F)F)n[nH]c3=S)o2)cc1
InChIInChI=1S/C15H11F2N5O4S/c16-13(17)14-19-20-15(27)21(14)18-7-11-5-6-12(26-11)8-25-10-3-1-9(2-4-10)22(23)24/h1-7,13H,8H2,(H,20,27)/b18-7+
InChIKeyXMOQLUJBXRQRFJ-CNHKJKLMSA-N
MW395.35 g/mol
LogP3.84
Rot. Bonds7

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

3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 19581073) has the molecular formula C15H11F2N5O4S and a molecular weight of 395.35 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID19581073
Molecular FormulaC15H11F2N5O4S
Molecular Weight395.35 g/mol
Exact Mass395.05
IUPAC Name3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(OCc2ccc(/C=N/n3c(C(F)F)n[nH]c3=S)o2)cc1
InChIInChI=1S/C15H11F2N5O4S/c16-13(17)14-19-20-15(27)21(14)18-7-11-5-6-12(26-11)8-25-10-3-1-9(2-4-10)22(23)24/h1-7,13H,8H2,(H,20,27)/b18-7+
InChIKeyXMOQLUJBXRQRFJ-CNHKJKLMSA-N
XLogP3.84
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 53.84
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-[[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4776208
4-[(Z)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6221443
methyl 5-[[4-[(E)-[3-(difluoromethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]methyl]furan-2-carboxylate
CID 19581273
4-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-(difluoromethyl)-1H-1,2,4-triazole-5-thione
CID 4775818
4-[(Z)-(4-nitrophenyl)methylideneamino]-3-pentan-3-yl-1H-1,2,4-triazole-5-thione
CID 110519696
4-[(4-nitrophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1322731
4-[(E)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 19587889
4-[(Z)-[5-[(3,4-dichlorophenoxy)methyl]furan-2-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 51851712
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
4-[(Z)-[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 6211335
4-[(4-nitrophenyl)methylideneamino]-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione
CID 1274952

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 19581073) is 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(OCc2ccc(/C=N/n3c(C(F)F)n[nH]c3=S)o2)cc1.
What is the InChIKey of 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XMOQLUJBXRQRFJ-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11F2N5O4S/c16-13(17)14-19-20-15(27)21(14)18-7-11-5-6-12(26-11)8-25-10-3-1-9(2-4-10)22(23)24/h1-7,13H,8H2,(H,20,27)/b18-7+.
What are the key properties of 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 395.35 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(E)-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19581073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).