5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide

C15H11N5O4 — CID 169404270

IUPAC5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11N5O4/c16-15(21)14-13(17-19-18-14)9-1-5-11(6-2-9)24-12-7-3-10(4-8-12)20(22)23/h1-8H,(H2,16,21)(H,17,18,19)
InChIKeyNYLGCXRJFHQWLA-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.27
Rot. Bonds5

About 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide

5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169404270) has the molecular formula C15H11N5O4 and a molecular weight of 325.28 g/mol. Its IUPAC name is 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
PubChem CID169404270
Molecular FormulaC15H11N5O4
Molecular Weight325.28 g/mol
Exact Mass325.08
IUPAC Name5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide
SMILESNC(=O)c1n[nH]nc1-c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H11N5O4/c16-15(21)14-13(17-19-18-14)9-1-5-11(6-2-9)24-12-7-3-10(4-8-12)20(22)23/h1-8H,(H2,16,21)(H,17,18,19)
InChIKeyNYLGCXRJFHQWLA-UHFFFAOYSA-N
XLogP2.27
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259
5-(2-hydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169401954
5-(2,4-dinitrophenyl)-2H-triazole-4-carboxamide
CID 169402058
5-(3-cyano-4-nitrophenyl)-2H-triazole-4-carboxamide
CID 169404274
5-[4-(3-methoxyphenyl)phenyl]-2H-triazole-4-carboxamide
CID 169402846
5-(4-cyanophenyl)-2H-triazole-4-carboxamide
CID 169401962
5-(4-octoxyphenyl)-2H-triazole-4-carboxamide
CID 169402171
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656
5-[4-(methylcarbamoyl)phenyl]-2H-triazole-4-carboxamide
CID 169403054
5-[4-(N-methylanilino)phenyl]-2H-triazole-4-carboxamide
CID 169402424
2,4,6-tris[4-(4-nitrophenoxy)phenyl]pyridine
CID 71623316
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide (CID 169404270) is 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide is NC(=O)c1n[nH]nc1-c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is NYLGCXRJFHQWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O4/c16-15(21)14-13(17-19-18-14)9-1-5-11(6-2-9)24-12-7-3-10(4-8-12)20(22)23/h1-8H,(H2,16,21)(H,17,18,19).
What are the key properties of 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide?
5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 325.28 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-nitrophenoxy)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169404270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).