N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide

C9H6FN5O3 — CID 81311368

IUPACN-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1c(F)cccc1[N+](=O)[O-])c1cn[nH]n1
InChIInChI=1S/C9H6FN5O3/c10-5-2-1-3-7(15(17)18)8(5)12-9(16)6-4-11-14-13-6/h1-4H,(H,12,16)(H,11,13,14)
InChIKeyGJYXDAZCSRRNSG-UHFFFAOYSA-N
MW251.18 g/mol
LogP1.10
Rot. Bonds3

About N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide

N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide (PubChem CID 81311368) has the molecular formula C9H6FN5O3 and a molecular weight of 251.18 g/mol. Its IUPAC name is N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide
PubChem CID81311368
Molecular FormulaC9H6FN5O3
Molecular Weight251.18 g/mol
Exact Mass251.05
IUPAC NameN-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide
SMILESO=C(Nc1c(F)cccc1[N+](=O)[O-])c1cn[nH]n1
InChIInChI=1S/C9H6FN5O3/c10-5-2-1-3-7(15(17)18)8(5)12-9(16)6-4-11-14-13-6/h1-4H,(H,12,16)(H,11,13,14)
InChIKeyGJYXDAZCSRRNSG-UHFFFAOYSA-N
XLogP1.10
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide?
The IUPAC name of N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide (CID 81311368) is N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide is O=C(Nc1c(F)cccc1[N+](=O)[O-])c1cn[nH]n1.
What is the InChIKey of N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide?
The InChIKey is GJYXDAZCSRRNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5O3/c10-5-2-1-3-7(15(17)18)8(5)12-9(16)6-4-11-14-13-6/h1-4H,(H,12,16)(H,11,13,14).
What are the key properties of N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide?
N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide has a molecular weight of 251.18 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-nitrophenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 81311368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).