4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide

C15H17BrN4O — CID 102852157

IUPAC4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(CBr)cc2)nc1CC
InChIInChI=1S/C15H17BrN4O/c1-3-12-13(4-2)19-20-15(17-12)18-14(21)11-7-5-10(9-16)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18,20,21)
InChIKeyWCJXZGUHONNSNH-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.14
Rot. Bonds5

About 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide

4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide (PubChem CID 102852157) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide
PubChem CID102852157
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide
SMILESCCc1nnc(NC(=O)c2ccc(CBr)cc2)nc1CC
InChIInChI=1S/C15H17BrN4O/c1-3-12-13(4-2)19-20-15(17-12)18-14(21)11-7-5-10(9-16)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18,20,21)
InChIKeyWCJXZGUHONNSNH-UHFFFAOYSA-N
XLogP3.14
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide?
The IUPAC name of 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide (CID 102852157) is 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide?
The canonical SMILES for 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide is CCc1nnc(NC(=O)c2ccc(CBr)cc2)nc1CC.
What is the InChIKey of 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide?
The InChIKey is WCJXZGUHONNSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-3-12-13(4-2)19-20-15(17-12)18-14(21)11-7-5-10(9-16)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18,20,21).
What are the key properties of 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide?
4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide has a molecular weight of 349.23 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(5,6-diethyl-1,2,4-triazin-3-yl)benzamide is sourced from PubChem (CID 102852157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).