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

C16H14BrN5O — CID 82569669

IUPAC4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(-c3ccccc3Br)n[nH]2)cc1
InChIInChI=1S/C16H14BrN5O/c17-13-4-2-1-3-12(13)15-20-14(21-22-15)9-19-16(23)10-5-7-11(18)8-6-10/h1-8H,9,18H2,(H,19,23)(H,20,21,22)
InChIKeyRRYWADHRIGQMSO-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.75
Rot. Bonds4

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

4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 82569669) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID82569669
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESNc1ccc(C(=O)NCc2nc(-c3ccccc3Br)n[nH]2)cc1
InChIInChI=1S/C16H14BrN5O/c17-13-4-2-1-3-12(13)15-20-14(21-22-15)9-19-16(23)10-5-7-11(18)8-6-10/h1-8H,9,18H2,(H,19,23)(H,20,21,22)
InChIKeyRRYWADHRIGQMSO-UHFFFAOYSA-N
XLogP2.75
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.75
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-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569643
4-amino-N-[[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569636
4-amino-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 82569633
4-amino-N-[[3-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569660
4-amino-N-[[3-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569650
4-amino-N-[[3-(2-phenoxyethyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568875
3-(2-bromophenyl)-5-ethyl-1H-1,2,4-triazole
CID 61276916
4-amino-N-[[3-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568852
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-2-(2-methylphenyl)benzamide
CID 91782901
4-amino-N-[[3-[(1,1-dioxothiolan-3-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82569655
3-hydroxy-4-methyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 167842332
4-amino-N-[[3-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 82568859

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 82569669) is 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is Nc1ccc(C(=O)NCc2nc(-c3ccccc3Br)n[nH]2)cc1.
What is the InChIKey of 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is RRYWADHRIGQMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c17-13-4-2-1-3-12(13)15-20-14(21-22-15)9-19-16(23)10-5-7-11(18)8-6-10/h1-8H,9,18H2,(H,19,23)(H,20,21,22).
What are the key properties of 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 372.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[3-(2-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 82569669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).