[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

C13H9N5O4 — CID 969681

IUPAC[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O4/c14-13-15-11(10-2-1-7-22-10)16-17(13)12(19)8-3-5-9(6-4-8)18(20)21/h1-7H,(H2,14,15,16)
InChIKeyCESFCUXECOEKCB-UHFFFAOYSA-N
MW299.25 g/mol
LogP1.72
Rot. Bonds3

About [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone

[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 969681) has the molecular formula C13H9N5O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID969681
Molecular FormulaC13H9N5O4
Molecular Weight299.25 g/mol
Exact Mass299.07
IUPAC Name[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
SMILESNc1nc(-c2ccco2)nn1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N5O4/c14-13-15-11(10-2-1-7-22-10)16-17(13)12(19)8-3-5-9(6-4-8)18(20)21/h1-7H,(H2,14,15,16)
InChIKeyCESFCUXECOEKCB-UHFFFAOYSA-N
XLogP1.72
TPSA130.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(Furan-2-yl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 699740
1-(4-fluorobenzoyl)-3-(2-furyl)-1H-1,2,4-triazol-5-ylamine
CID 828589
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-(4-methoxy-phenyl)-methanone
CID 1084416
3-(2-furyl)-1-(3-phenylpropanoyl)-1H-1,2,4-triazol-5-amine
CID 757197
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-phenyl-methanone
CID 828588
N-{[4-(Dimethylamino)phenyl]methyl}-3-(furan-2-YL)-1-(3-nitrobenzoyl)-1H-1,2,4-triazol-5-amine
CID 16015388
3-(Furan-2-YL)-1-(4-nitrobenzoyl)-N-{[4-(propan-2-YL)phenyl]methyl}-1H-1,2,4-triazol-5-amine
CID 16015445
N-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-N'-hydroxyoctanediamide
CID 164172911
(5-Amino-3-furan-2-yl-[1,2,4]triazol-1-yl)-p-tolyl-methanone
CID 828590
3-(Furan-2-YL)-N-[(4-methylphenyl)methyl]-1-(2-nitrobenzoyl)-1H-1,2,4-triazol-5-amine
CID 16015356
[4-[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 51051037
3-(Furan-2-YL)-N-[(2-methoxyphenyl)methyl]-1-(2-nitrobenzoyl)-1H-1,2,4-triazol-5-amine
CID 16015416

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone (CID 969681) is [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is Nc1nc(-c2ccco2)nn1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is CESFCUXECOEKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O4/c14-13-15-11(10-2-1-7-22-10)16-17(13)12(19)8-3-5-9(6-4-8)18(20)21/h1-7H,(H2,14,15,16).
What are the key properties of [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone?
[5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 299.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 969681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).