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

C11H11BrN4O — CID 47158502

IUPAC4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN4O/c1-16-7-14-15-10(16)6-13-11(17)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,17)
InChIKeyQUDTWLRMTMESDM-UHFFFAOYSA-N
MW295.14 g/mol
LogP1.51
Rot. Bonds3

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

4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 47158502) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID47158502
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCn1cnnc1CNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN4O/c1-16-7-14-15-10(16)6-13-11(17)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,17)
InChIKeyQUDTWLRMTMESDM-UHFFFAOYSA-N
XLogP1.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
4-amino-N-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-2-oxoethyl]benzamide
CID 61003098
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 60754840
2-bromo-6-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 115678631
2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103994456
3-amino-6-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 114907911
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-oxo-1H-benzimidazole-5-carboxamide
CID 167863877

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide (CID 47158502) is 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is Cn1cnnc1CNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is QUDTWLRMTMESDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-16-7-14-15-10(16)6-13-11(17)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,17).
What are the key properties of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide?
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 295.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 47158502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).