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

C12H14BrN5O — CID 106301570

IUPAC5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCn1cnnc1CNC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H14BrN5O/c1-2-18-7-16-17-11(18)6-15-12(19)9-5-8(14)3-4-10(9)13/h3-5,7H,2,6,14H2,1H3,(H,15,19)
InChIKeyCYFSTOBJQVPTBI-UHFFFAOYSA-N
MW324.18 g/mol
LogP1.57
Rot. Bonds4

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

5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 106301570) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID106301570
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC Name5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCCn1cnnc1CNC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C12H14BrN5O/c1-2-18-7-16-17-11(18)6-15-12(19)9-5-8(14)3-4-10(9)13/h3-5,7H,2,6,14H2,1H3,(H,15,19)
InChIKeyCYFSTOBJQVPTBI-UHFFFAOYSA-N
XLogP1.57
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301578
4-amino-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-N-methylbenzamide
CID 106302003
3-amino-5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 106301599
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide
CID 103813824
5-bromo-2-(ethylamino)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
CID 106304123
2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103994456
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717599
2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylbenzamide
CID 106301555
4-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-methoxybenzamide
CID 106301571
4-(aminomethyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide;dihydrochloride
CID 119855022
trans-(1S,2S)-2-(4-bromophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 95595207

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 106301570) is 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide is CCn1cnnc1CNC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is CYFSTOBJQVPTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-2-18-7-16-17-11(18)6-15-12(19)9-5-8(14)3-4-10(9)13/h3-5,7H,2,6,14H2,1H3,(H,15,19).
What are the key properties of 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide?
5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 324.18 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 106301570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).