2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

C11H12BrN5O — CID 104878265

IUPAC2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1N)c1ncn[nH]1
InChIInChI=1S/C11H12BrN5O/c1-6(10-14-5-15-17-10)16-11(18)8-3-2-7(12)4-9(8)13/h2-6H,13H2,1H3,(H,16,18)(H,14,15,17)
InChIKeyCGZRBYOSWVCHJG-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.64
Rot. Bonds3

About 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide

2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (PubChem CID 104878265) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
PubChem CID104878265
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(Br)cc1N)c1ncn[nH]1
InChIInChI=1S/C11H12BrN5O/c1-6(10-14-5-15-17-10)16-11(18)8-3-2-7(12)4-9(8)13/h2-6H,13H2,1H3,(H,16,18)(H,14,15,17)
InChIKeyCGZRBYOSWVCHJG-UHFFFAOYSA-N
XLogP1.64
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.64
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

2-amino-5-hydroxy-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 114167823
2-amino-5-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-4-carboxamide
CID 114194097
2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 79719718
2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 79722891
2-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 106283558
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106281139
5-bromo-2-(methylamino)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-carboxamide
CID 106283519
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 103722970
2-amino-4-bromo-N-(5-methylhexan-2-yl)benzamide
CID 79714925
2-amino-4-bromo-N-[(1S)-1-(2-bromophenyl)ethyl]benzamide
CID 81397255
2-bromo-3-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 106281965

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The IUPAC name of 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide (CID 104878265) is 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is CC(NC(=O)c1ccc(Br)cc1N)c1ncn[nH]1.
What is the InChIKey of 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
The InChIKey is CGZRBYOSWVCHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O/c1-6(10-14-5-15-17-10)16-11(18)8-3-2-7(12)4-9(8)13/h2-6H,13H2,1H3,(H,16,18)(H,14,15,17).
What are the key properties of 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide?
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide has a molecular weight of 310.16 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide is sourced from PubChem (CID 104878265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).