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

C13H15BrN4O — CID 102851127

IUPAC4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CBr)cc1)c1nncn1C
InChIInChI=1S/C13H15BrN4O/c1-9(12-17-15-8-18(12)2)16-13(19)11-5-3-10(7-14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,19)
InChIKeyXZYDWABKZXLLMH-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.20
Rot. Bonds4

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

4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (PubChem CID 102851127) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
PubChem CID102851127
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CBr)cc1)c1nncn1C
InChIInChI=1S/C13H15BrN4O/c1-9(12-17-15-8-18(12)2)16-13(19)11-5-3-10(7-14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,19)
InChIKeyXZYDWABKZXLLMH-UHFFFAOYSA-N
XLogP2.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4-propylbenzamide
CID 47403301
4-N-tert-butyl-1-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 51093781
4-(2-hydroxyethylsulfanyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 90648440
3-chloro-4-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62117193
2-bromo-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 54878197
3-amino-4-ethoxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 62119351
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-indazole-6-carboxamide
CID 62906671
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-sulfanylidenepropanamide
CID 62117174
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]benzoic acid
CID 60941368
5-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 90648293
1-[4-(aminomethyl)phenyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 62118708
5-bromo-2-hydroxy-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103874904

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The IUPAC name of 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide (CID 102851127) is 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The canonical SMILES for 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is CC(NC(=O)c1ccc(CBr)cc1)c1nncn1C.
What is the InChIKey of 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
The InChIKey is XZYDWABKZXLLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-9(12-17-15-8-18(12)2)16-13(19)11-5-3-10(7-14)4-6-11/h3-6,8-9H,7H2,1-2H3,(H,16,19).
What are the key properties of 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide?
4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide has a molecular weight of 323.19 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide is sourced from PubChem (CID 102851127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).