5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde

C13H8N4O4 — CID 82200066

IUPAC5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccco1
InChIInChI=1S/C13H8N4O4/c18-8-11-13(12-5-2-6-21-12)16(15-14-11)9-3-1-4-10(7-9)17(19)20/h1-8H
InChIKeyUATLMUJJUOZFJH-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.25
Rot. Bonds4

About 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde

5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde (PubChem CID 82200066) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
PubChem CID82200066
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccco1
InChIInChI=1S/C13H8N4O4/c18-8-11-13(12-5-2-6-21-12)16(15-14-11)9-3-1-4-10(7-9)17(19)20/h1-8H
InChIKeyUATLMUJJUOZFJH-UHFFFAOYSA-N
XLogP2.25
TPSA104.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(4-fluorophenyl)-5-(furan-2-yl)triazole-4-carbaldehyde
CID 82196761
1-(3-nitrophenyl)-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82200088
1-(3-nitrophenyl)-5-propan-2-yltriazole-4-carbaldehyde
CID 82200045
5-[1-(3-nitrophenyl)-5-phenyltriazol-4-yl]-4-phenyloxadiazole
CID 177310776
1-(4-chloro-3-nitrophenyl)-5-(furan-2-yl)triazole-4-carbonitrile
CID 94938070
1-(3-nitrophenyl)-5-pyridin-4-yltriazole-4-carbonitrile
CID 82200081
5-(furan-2-yl)-1-(3-methylphenyl)triazole-4-carbonitrile
CID 82197960
[5-(2-fluorophenyl)-1-(3-nitrophenyl)triazol-4-yl]methanamine
CID 94939829
[5-(methoxymethyl)-1-(3-nitrophenyl)triazol-4-yl]methanol
CID 82200083
5-chloro-1-(3-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43328227
1-(3-chlorophenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94939920
N-cyclohexyl-3-(furan-2-yl)-1-(3-nitrophenyl)pyrazole-5-carboxamide
CID 1053894

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde (CID 82200066) is 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2cccc([N+](=O)[O-])c2)c1-c1ccco1.
What is the InChIKey of 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde?
The InChIKey is UATLMUJJUOZFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-8-11-13(12-5-2-6-21-12)16(15-14-11)9-3-1-4-10(7-9)17(19)20/h1-8H.
What are the key properties of 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde?
5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde has a molecular weight of 284.23 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-1-(3-nitrophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82200066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).