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

C13H15BrN4O — CID 113339204

IUPAC4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2ccc(Br)c(C)c2)n[nH]1
InChIInChI=1S/C13H15BrN4O/c1-8-6-10(4-5-11(8)14)13(19)18(3)7-12-15-9(2)16-17-12/h4-6H,7H2,1-3H3,(H,15,16,17)
InChIKeyPJEFKGCTPIUDLY-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.46
Rot. Bonds3

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

4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (PubChem CID 113339204) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
PubChem CID113339204
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide
SMILESCc1nc(CN(C)C(=O)c2ccc(Br)c(C)c2)n[nH]1
InChIInChI=1S/C13H15BrN4O/c1-8-6-10(4-5-11(8)14)13(19)18(3)7-12-15-9(2)16-17-12/h4-6H,7H2,1-3H3,(H,15,16,17)
InChIKeyPJEFKGCTPIUDLY-UHFFFAOYSA-N
XLogP2.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The IUPAC name of 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide (CID 113339204) is 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is Cc1nc(CN(C)C(=O)c2ccc(Br)c(C)c2)n[nH]1.
What is the InChIKey of 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
The InChIKey is PJEFKGCTPIUDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8-6-10(4-5-11(8)14)13(19)18(3)7-12-15-9(2)16-17-12/h4-6H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide?
4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide has a molecular weight of 323.19 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,3-dimethyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide is sourced from PubChem (CID 113339204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).