3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide

C12H13BrN4O — CID 840214

IUPAC3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide
SMILESCc1nc(C)n(CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C12H13BrN4O/c1-8-15-9(2)17(16-8)7-14-12(18)10-4-3-5-11(13)6-10/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyBEFBDCHWEJABKD-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.04
Rot. Bonds3

About 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide

3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide (PubChem CID 840214) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide
PubChem CID840214
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide
SMILESCc1nc(C)n(CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C12H13BrN4O/c1-8-15-9(2)17(16-8)7-14-12(18)10-4-3-5-11(13)6-10/h3-6H,7H2,1-2H3,(H,14,18)
InChIKeyBEFBDCHWEJABKD-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide (CID 840214) is 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide is Cc1nc(C)n(CNC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide?
The InChIKey is BEFBDCHWEJABKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-8-15-9(2)17(16-8)7-14-12(18)10-4-3-5-11(13)6-10/h3-6H,7H2,1-2H3,(H,14,18).
What are the key properties of 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide?
3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide has a molecular weight of 309.17 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]benzamide is sourced from PubChem (CID 840214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).