3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid

C8H5N5O5 — CID 4141355

IUPAC3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(N=Cc2ccc([N+](=O)[O-])o2)n[nH]1
InChIInChI=1S/C8H5N5O5/c14-7(15)6-10-8(12-11-6)9-3-4-1-2-5(18-4)13(16)17/h1-3H,(H,14,15)(H,10,11,12)
InChIKeyXCHNQIOHTMOSAH-UHFFFAOYSA-N
MW251.16 g/mol
LogP0.75
Rot. Bonds4

About 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid

3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid (PubChem CID 4141355) has the molecular formula C8H5N5O5 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid
PubChem CID4141355
Molecular FormulaC8H5N5O5
Molecular Weight251.16 g/mol
Exact Mass251.03
IUPAC Name3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid
SMILESO=C(O)c1nc(N=Cc2ccc([N+](=O)[O-])o2)n[nH]1
InChIInChI=1S/C8H5N5O5/c14-7(15)6-10-8(12-11-6)9-3-4-1-2-5(18-4)13(16)17/h1-3H,(H,14,15)(H,10,11,12)
InChIKeyXCHNQIOHTMOSAH-UHFFFAOYSA-N
XLogP0.75
TPSA147.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-(5-nitrofuran-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)methanimine
CID 23967821
4-[(5-nitrofuran-2-yl)methylideneamino]aniline
CID 54597944
N-(1,3-benzothiazol-2-yl)-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 7543364
2-[2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]benzoic acid
CID 3584414
(1E)-1-[(5-nitrofuran-2-yl)methylidene]guanidine
CID 122707394
N-[(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 569827
6-[(E)-(5-nitrofuran-2-yl)methylideneamino]-4-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
CID 134117140
N-methyl-N-[(5-nitrofuran-2-yl)methylideneamino]methanamine
CID 2732920
6-[(2Z)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-2H-1,2,4-triazine-3,5-dione
CID 6299832
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
N-(4-ethylphenyl)-1-(5-nitrofuran-2-yl)methanimine
CID 23825355
N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenoxyacetamide
CID 6322955

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid?
The IUPAC name of 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid (CID 4141355) is 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid.
What is the SMILES notation for 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid?
The canonical SMILES for 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid is O=C(O)c1nc(N=Cc2ccc([N+](=O)[O-])o2)n[nH]1.
What is the InChIKey of 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid?
The InChIKey is XCHNQIOHTMOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O5/c14-7(15)6-10-8(12-11-6)9-3-4-1-2-5(18-4)13(16)17/h1-3H,(H,14,15)(H,10,11,12).
What are the key properties of 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid?
3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid has a molecular weight of 251.16 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitrofuran-2-yl)methylideneamino]-1H-1,2,4-triazole-5-carboxylic acid is sourced from PubChem (CID 4141355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).