N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C11H10FN5O3 — CID 47265539

IUPACN-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FN5O3/c12-9-3-1-8(2-4-9)5-13-10(18)6-16-7-14-11(15-16)17(19)20/h1-4,7H,5-6H2,(H,13,18)
InChIKeyXDNKAWWKZQWOEM-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.64
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47265539) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47265539
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FN5O3/c12-9-3-1-8(2-4-9)5-13-10(18)6-16-7-14-11(15-16)17(19)20/h1-4,7H,5-6H2,(H,13,18)
InChIKeyXDNKAWWKZQWOEM-UHFFFAOYSA-N
XLogP0.64
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47265539) is N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is XDNKAWWKZQWOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c12-9-3-1-8(2-4-9)5-13-10(18)6-16-7-14-11(15-16)17(19)20/h1-4,7H,5-6H2,(H,13,18).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 279.23 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47265539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).