2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C11H11BrN4O — CID 103854320

IUPAC2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCc2ncn[nH]2)c1Br
InChIInChI=1S/C11H11BrN4O/c1-7-3-2-4-8(10(7)12)11(17)13-5-9-14-6-15-16-9/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyUWRPEBDGDVJXJV-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.81
Rot. Bonds3

About 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 103854320) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID103854320
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cccc(C(=O)NCc2ncn[nH]2)c1Br
InChIInChI=1S/C11H11BrN4O/c1-7-3-2-4-8(10(7)12)11(17)13-5-9-14-6-15-16-9/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyUWRPEBDGDVJXJV-UHFFFAOYSA-N
XLogP1.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 86785577
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111115
N-(1H-benzimidazol-2-ylmethyl)-2-bromo-3-methylbenzamide
CID 103854329
2-bromo-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 113338677
2-methyl-5-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883628
2-methyl-6-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883775
2-bromo-3-methyl-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 103854330
2-amino-4-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 79719718
2-bromo-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113339241
3-hydroxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 60982075
2,4,6-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 103854320) is 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Cc1cccc(C(=O)NCc2ncn[nH]2)c1Br.
What is the InChIKey of 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is UWRPEBDGDVJXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-3-2-4-8(10(7)12)11(17)13-5-9-14-6-15-16-9/h2-4,6H,5H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 295.14 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 103854320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).