2-bromo-N-(1,2,4-triazol-4-yl)benzamide

C9H7BrN4O — CID 816667

IUPAC2-bromo-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccccc1Br
InChIInChI=1S/C9H7BrN4O/c10-8-4-2-1-3-7(8)9(15)13-14-5-11-12-6-14/h1-6H,(H,13,15)
InChIKeyYGJAFDWBVDTAJC-UHFFFAOYSA-N
MW267.09 g/mol
LogP1.42
Rot. Bonds2

About 2-bromo-N-(1,2,4-triazol-4-yl)benzamide

2-bromo-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 816667) has the molecular formula C9H7BrN4O and a molecular weight of 267.09 g/mol. Its IUPAC name is 2-bromo-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID816667
Molecular FormulaC9H7BrN4O
Molecular Weight267.09 g/mol
Exact Mass265.98
IUPAC Name2-bromo-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1ccccc1Br
InChIInChI=1S/C9H7BrN4O/c10-8-4-2-1-3-7(8)9(15)13-14-5-11-12-6-14/h1-6H,(H,13,15)
InChIKeyYGJAFDWBVDTAJC-UHFFFAOYSA-N
XLogP1.42
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-bromo-N-(1,2,4-triazol-4-yl)benzamide (CID 816667) is 2-bromo-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-bromo-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-bromo-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is YGJAFDWBVDTAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4O/c10-8-4-2-1-3-7(8)9(15)13-14-5-11-12-6-14/h1-6H,(H,13,15).
What are the key properties of 2-bromo-N-(1,2,4-triazol-4-yl)benzamide?
2-bromo-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 267.09 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 816667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).