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

C12H13BrN4O — CID 79466645

IUPAC3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2nncn2C)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-8-3-4-9(5-10(8)13)12(18)14-6-11-16-15-7-17(11)2/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyKOIRQYDHIHJKTD-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.82
Rot. Bonds3

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

3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 79466645) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID79466645
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2nncn2C)cc1Br
InChIInChI=1S/C12H13BrN4O/c1-8-3-4-9(5-10(8)13)12(18)14-6-11-16-15-7-17(11)2/h3-5,7H,6H2,1-2H3,(H,14,18)
InChIKeyKOIRQYDHIHJKTD-UHFFFAOYSA-N
XLogP1.82
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
4-bromo-3-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103872993
2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103994456
4-hydroxy-3-methyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 103956948
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 60754840

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 79466645) is 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2nncn2C)cc1Br.
What is the InChIKey of 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is KOIRQYDHIHJKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8-3-4-9(5-10(8)13)12(18)14-6-11-16-15-7-17(11)2/h3-5,7H,6H2,1-2H3,(H,14,18).
What are the key properties of 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 309.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 79466645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).