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

C17H16FN5O — CID 82568852

IUPAC4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(Cc3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16FN5O/c18-13-5-1-11(2-6-13)9-15-21-16(23-22-15)10-20-17(24)12-3-7-14(19)8-4-12/h1-8H,9-10,19H2,(H,20,24)(H,21,22,23)
InChIKeyXRWASMUSKNNHMP-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.05
Rot. Bonds5

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

4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82568852) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82568852
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(Cc3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C17H16FN5O/c18-13-5-1-11(2-6-13)9-15-21-16(23-22-15)10-20-17(24)12-3-7-14(19)8-4-12/h1-8H,9-10,19H2,(H,20,24)(H,21,22,23)
InChIKeyXRWASMUSKNNHMP-UHFFFAOYSA-N
XLogP2.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568859
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569655
4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569660
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 53168923
N-[[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-nitrobenzamide
CID 56827489
N-[(3-aminophenyl)methyl]-4-fluorobenzamide
CID 55083550
[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanol
CID 79600715

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82568852) is 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is Nc1ccc(C(=O)NCc2nc(Cc3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is XRWASMUSKNNHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c18-13-5-1-11(2-6-13)9-15-21-16(23-22-15)10-20-17(24)12-3-7-14(19)8-4-12/h1-8H,9-10,19H2,(H,20,24)(H,21,22,23).
What are the key properties of 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 325.35 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82568852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).