4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

C11H11BrN4O — CID 102851939

IUPAC4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(CBr)cc2)n[nH]1
InChIInChI=1S/C11H11BrN4O/c1-7-13-11(16-15-7)14-10(17)9-4-2-8(6-12)3-5-9/h2-5H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeyIITDCMPRMSRYCN-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.26
Rot. Bonds3

About 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide

4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (PubChem CID 102851939) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
PubChem CID102851939
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
SMILESCc1nc(NC(=O)c2ccc(CBr)cc2)n[nH]1
InChIInChI=1S/C11H11BrN4O/c1-7-13-11(16-15-7)14-10(17)9-4-2-8(6-12)3-5-9/h2-5H,6H2,1H3,(H2,13,14,15,16,17)
InChIKeyIITDCMPRMSRYCN-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide (CID 102851939) is 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is Cc1nc(NC(=O)c2ccc(CBr)cc2)n[nH]1.
What is the InChIKey of 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
The InChIKey is IITDCMPRMSRYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-13-11(16-15-7)14-10(17)9-4-2-8(6-12)3-5-9/h2-5H,6H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide?
4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide has a molecular weight of 295.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 102851939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).