N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine

C24H14Cl2N8O6 — CID 54586724

IUPACN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
SMILESO=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3N/N=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)o2)ccc1Cl
InChIInChI=1S/C24H14Cl2N8O6/c25-18-5-1-14(9-20(18)33(35)36)22-7-3-16(39-22)11-27-30-24-31-28-13-32(24)29-12-17-4-8-23(40-17)15-2-6-19(26)21(10-15)34(37)38/h1-13H,(H,30,31)/b27-11+,29-12-
InChIKeyIIUNGHSADDWJGI-SRVUVYNKSA-N
MW581.33 g/mol
LogP6.25
Rot. Bonds9

About N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine

N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine (PubChem CID 54586724) has the molecular formula C24H14Cl2N8O6 and a molecular weight of 581.33 g/mol. Its IUPAC name is N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
PubChem CID54586724
Molecular FormulaC24H14Cl2N8O6
Molecular Weight581.33 g/mol
Exact Mass580.04
IUPAC NameN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine
SMILESO=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3N/N=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)o2)ccc1Cl
InChIInChI=1S/C24H14Cl2N8O6/c25-18-5-1-14(9-20(18)33(35)36)22-7-3-16(39-22)11-27-30-24-31-28-13-32(24)29-12-17-4-8-23(40-17)15-2-6-19(26)21(10-15)34(37)38/h1-13H,(H,30,31)/b27-11+,29-12-
InChIKeyIIUNGHSADDWJGI-SRVUVYNKSA-N
XLogP6.25
TPSA180.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500581.33
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
5-[5-[(E)-[[4-[(E)-[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]isoindole-1,3-dione
CID 98111643
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3426936
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
propan-2-yl 4-[5-[(Z)-[[4-[(E)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98153716
propan-2-yl 4-[5-[(E)-[[4-[(Z)-[5-(4-propan-2-yloxycarbonylphenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-yl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 18530088
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
2-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1-nitroguanidine
CID 6771045
5-N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-6-N-(4-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3149282
3-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3541000
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine?
The IUPAC name of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine (CID 54586724) is N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine?
The canonical SMILES for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine is O=[N+]([O-])c1cc(-c2ccc(/C=N\n3cnnc3N/N=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)o2)ccc1Cl.
What is the InChIKey of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine?
The InChIKey is IIUNGHSADDWJGI-SRVUVYNKSA-N. The full InChI is InChI=1S/C24H14Cl2N8O6/c25-18-5-1-14(9-20(18)33(35)36)22-7-3-16(39-22)11-27-30-24-31-28-13-32(24)29-12-17-4-8-23(40-17)15-2-6-19(26)21(10-15)34(37)38/h1-13H,(H,30,31)/b27-11+,29-12-.
What are the key properties of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine?
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine has a molecular weight of 581.33 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazol-3-amine is sourced from PubChem (CID 54586724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).