N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide

C16H12FN5O3 — CID 56827489

IUPACN-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12FN5O3/c17-12-5-1-10(2-6-12)15-19-14(20-21-15)9-18-16(23)11-3-7-13(8-4-11)22(24)25/h1-8H,9H2,(H,18,23)(H,19,20,21)
InChIKeyKVEYRVMUQZPGJZ-UHFFFAOYSA-N
MW341.30 g/mol
LogP2.45
Rot. Bonds5

About N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide

N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide (PubChem CID 56827489) has the molecular formula C16H12FN5O3 and a molecular weight of 341.30 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
PubChem CID56827489
Molecular FormulaC16H12FN5O3
Molecular Weight341.30 g/mol
Exact Mass341.09
IUPAC NameN-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
SMILESO=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12FN5O3/c17-12-5-1-10(2-6-12)15-19-14(20-21-15)9-18-16(23)11-3-7-13(8-4-11)22(24)25/h1-8H,9H2,(H,18,23)(H,19,20,21)
InChIKeyKVEYRVMUQZPGJZ-UHFFFAOYSA-N
XLogP2.45
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 52.45
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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Related Compounds

N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
3,5-difluoro-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 126468209
4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568859
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
5-(chloromethyl)-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 79600549
4-iodo-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524317
N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 56524289
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
4-(diethylsulfamoyl)-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 56524736
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 56827462

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide (CID 56827489) is N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide is O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide?
The InChIKey is KVEYRVMUQZPGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5O3/c17-12-5-1-10(2-6-12)15-19-14(20-21-15)9-18-16(23)11-3-7-13(8-4-11)22(24)25/h1-8H,9H2,(H,18,23)(H,19,20,21).
What are the key properties of N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide?
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide has a molecular weight of 341.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 56827489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).