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

C18H19N5O2 — CID 82568875

IUPAC4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(CCOc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N5O2/c19-14-8-6-13(7-9-14)18(24)20-12-17-21-16(22-23-17)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12,19H2,(H,20,24)(H,21,22,23)
InChIKeyBKJKKYYKFBVBOT-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.94
Rot. Bonds7

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

4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82568875) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82568875
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(CCOc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C18H19N5O2/c19-14-8-6-13(7-9-14)18(24)20-12-17-21-16(22-23-17)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12,19H2,(H,20,24)(H,21,22,23)
InChIKeyBKJKKYYKFBVBOT-UHFFFAOYSA-N
XLogP1.94
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568852
[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 82568163
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569669
4-amino-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569660
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-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569655
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
4-amino-N-(phenoxymethylcarbamoyl)benzamide
CID 108888975
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82568875) is 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is Nc1ccc(C(=O)NCc2nc(CCOc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is BKJKKYYKFBVBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-14-8-6-13(7-9-14)18(24)20-12-17-21-16(22-23-17)10-11-25-15-4-2-1-3-5-15/h1-9H,10-12,19H2,(H,20,24)(H,21,22,23).
What are the key properties of 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 337.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82568875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).