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

C17H11N5O4S — CID 9461714

IUPAC3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2ccc(/C=N\n3c(-c4ccco4)n[nH]c3=S)o2)cc1
InChIInChI=1S/C17H11N5O4S/c23-22(24)12-5-3-11(4-6-12)14-8-7-13(26-14)10-18-21-16(19-20-17(21)27)15-2-1-9-25-15/h1-10H,(H,20,27)/b18-10-
InChIKeyFMURHDZWQACDFN-ZDLGFXPLSA-N
MW381.37 g/mol
LogP4.25
Rot. Bonds5

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

3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9461714) has the molecular formula C17H11N5O4S and a molecular weight of 381.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9461714
Molecular FormulaC17H11N5O4S
Molecular Weight381.37 g/mol
Exact Mass381.05
IUPAC Name3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESO=[N+]([O-])c1ccc(-c2ccc(/C=N\n3c(-c4ccco4)n[nH]c3=S)o2)cc1
InChIInChI=1S/C17H11N5O4S/c23-22(24)12-5-3-11(4-6-12)14-8-7-13(26-14)10-18-21-16(19-20-17(21)27)15-2-1-9-25-15/h1-10H,(H,20,27)/b18-10-
InChIKeyFMURHDZWQACDFN-ZDLGFXPLSA-N
XLogP4.25
TPSA115.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 54.25
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-(2-chlorophenyl)-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5182692
6-methyl-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6041193
3-ethyl-4-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3000697
ethyl 4-[5-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]furan-2-yl]benzoate
CID 9461723
3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7675595
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
3-(furan-2-yl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390484
3-(furan-2-yl)-4-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135749537
3-(furan-2-yl)-4-[(E)-[5-[(2-methylphenoxy)methyl]furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 19588813
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 949652
4-[(E)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 135510135

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9461714) is 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is O=[N+]([O-])c1ccc(-c2ccc(/C=N\n3c(-c4ccco4)n[nH]c3=S)o2)cc1.
What is the InChIKey of 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FMURHDZWQACDFN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H11N5O4S/c23-22(24)12-5-3-11(4-6-12)14-8-7-13(26-14)10-18-21-16(19-20-17(21)27)15-2-1-9-25-15/h1-10H,(H,20,27)/b18-10-.
What are the key properties of 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 381.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9461714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).