1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine

C13H9N5O3 — CID 3834790

IUPAC1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESO=[N+]([O-])c1cccc(-c2ccc(C=Nc3ncn[nH]3)o2)c1
InChIInChI=1S/C13H9N5O3/c19-18(20)10-3-1-2-9(6-10)12-5-4-11(21-12)7-14-13-15-8-16-17-13/h1-8H,(H,15,16,17)
InChIKeyJEVDNBCJGDZDFD-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.72
Rot. Bonds4

About 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine

1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine (PubChem CID 3834790) has the molecular formula C13H9N5O3 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine.

Molecular Properties

Compound Name1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine
PubChem CID3834790
Molecular FormulaC13H9N5O3
Molecular Weight283.25 g/mol
Exact Mass283.07
IUPAC Name1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine
SMILESO=[N+]([O-])c1cccc(-c2ccc(C=Nc3ncn[nH]3)o2)c1
InChIInChI=1S/C13H9N5O3/c19-18(20)10-3-1-2-9(6-10)12-5-4-11(21-12)7-14-13-15-8-16-17-13/h1-8H,(H,15,16,17)
InChIKeyJEVDNBCJGDZDFD-UHFFFAOYSA-N
XLogP2.72
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 97032878
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-amine
CID 71966888
N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-amine
CID 7272693
1-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine
CID 659930
3-(4-methylphenyl)-4-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 7675595
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
3-N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 18529853
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846741
N-[2-(2-bromo-4-pyridinyl)-1,3-benzoxazol-5-yl]-1-[5-(3-nitrophenyl)furan-2-yl]methanimine
CID 56693333
2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 812283

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The IUPAC name of 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine (CID 3834790) is 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine.
What is the SMILES notation for 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The canonical SMILES for 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine is O=[N+]([O-])c1cccc(-c2ccc(C=Nc3ncn[nH]3)o2)c1.
What is the InChIKey of 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
The InChIKey is JEVDNBCJGDZDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O3/c19-18(20)10-3-1-2-9(6-10)12-5-4-11(21-12)7-14-13-15-8-16-17-13/h1-8H,(H,15,16,17).
What are the key properties of 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine?
1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine has a molecular weight of 283.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-nitrophenyl)furan-2-yl]-N-(1H-1,2,4-triazol-5-yl)methanimine is sourced from PubChem (CID 3834790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).