5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine

C6H5N5O3 — CID 172742817

IUPAC5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine
SMILESO=[N+]([O-])C1=CCC(=Nn2cnnc2)O1
InChIInChI=1S/C6H5N5O3/c12-11(13)6-2-1-5(14-6)9-10-3-7-8-4-10/h2-4H,1H2
InChIKeyJIBRPWMCNASFRH-UHFFFAOYSA-N
MW195.14 g/mol
LogP-0.02
Rot. Bonds2

About 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine

5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine (PubChem CID 172742817) has the molecular formula C6H5N5O3 and a molecular weight of 195.14 g/mol. Its IUPAC name is 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine.

Molecular Properties

Compound Name5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine
PubChem CID172742817
Molecular FormulaC6H5N5O3
Molecular Weight195.14 g/mol
Exact Mass195.04
IUPAC Name5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine
SMILESO=[N+]([O-])C1=CCC(=Nn2cnnc2)O1
InChIInChI=1S/C6H5N5O3/c12-11(13)6-2-1-5(14-6)9-10-3-7-8-4-10/h2-4H,1H2
InChIKeyJIBRPWMCNASFRH-UHFFFAOYSA-N
XLogP-0.02
TPSA95.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
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

3-[(5-nitro-3H-furan-2-ylidene)amino]-1,3-oxazolidin-2-one
CID 154258459
(Z)-1-(6-nitro-1,3-benzodioxol-5-yl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5393185
iron;1,2,4-triazol-4-amine;nitrate
CID 89373178
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
(E)-1-(2-chloro-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 6861205
5-nitro-2-[(Z)-1,2,4-triazol-4-yliminomethyl]phenol
CID 136759510
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine?
The IUPAC name of 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine (CID 172742817) is 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine.
What is the SMILES notation for 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine?
The canonical SMILES for 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine is O=[N+]([O-])C1=CCC(=Nn2cnnc2)O1.
What is the InChIKey of 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine?
The InChIKey is JIBRPWMCNASFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N5O3/c12-11(13)6-2-1-5(14-6)9-10-3-7-8-4-10/h2-4H,1H2.
What are the key properties of 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine?
5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine has a molecular weight of 195.14 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(1,2,4-triazol-4-yl)-3H-furan-2-imine is sourced from PubChem (CID 172742817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).