3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide

C11H11BrN4O2 — CID 83093710

IUPAC3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
SMILESCOc1n[nH]c(NC(=O)c2cccc(Br)c2C)n1
InChIInChI=1S/C11H11BrN4O2/c1-6-7(4-3-5-8(6)12)9(17)13-10-14-11(18-2)16-15-10/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyISLMJYKMVDFYDN-UHFFFAOYSA-N
MW311.14 g/mol
LogP2.14
Rot. Bonds3

About 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide

3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide (PubChem CID 83093710) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
PubChem CID83093710
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
SMILESCOc1n[nH]c(NC(=O)c2cccc(Br)c2C)n1
InChIInChI=1S/C11H11BrN4O2/c1-6-7(4-3-5-8(6)12)9(17)13-10-14-11(18-2)16-15-10/h3-5H,1-2H3,(H2,13,14,15,16,17)
InChIKeyISLMJYKMVDFYDN-UHFFFAOYSA-N
XLogP2.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83086537
3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)pyridine-2-carboxamide
CID 107519851
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
CID 83092359
7-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzofuran-2-carboxamide
CID 83101934
2-(methoxymethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83092939
4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83093226
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,4-dimethylbenzamide
CID 83092656
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-5-methyl-1H-pyrazole-4-carboxamide
CID 83101088
4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 112631345
2,5-dihydroxy-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 107724991
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2,5-dimethylfuran-3-carboxamide
CID 83093523
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)furan-3-carboxamide
CID 106688417

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide (CID 83093710) is 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide is COc1n[nH]c(NC(=O)c2cccc(Br)c2C)n1.
What is the InChIKey of 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide?
The InChIKey is ISLMJYKMVDFYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-6-7(4-3-5-8(6)12)9(17)13-10-14-11(18-2)16-15-10/h3-5H,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide?
3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide has a molecular weight of 311.14 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide is sourced from PubChem (CID 83093710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).