N-(benzotriazol-1-yl)-3-bromobenzamide

C13H9BrN4O — CID 171984668

IUPACN-(benzotriazol-1-yl)-3-bromobenzamide
SMILESO=C(Nn1nnc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C13H9BrN4O/c14-10-5-3-4-9(8-10)13(19)16-18-12-7-2-1-6-11(12)15-17-18/h1-8H,(H,16,19)
InChIKeyQUTULJZKEJTIEM-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.58
Rot. Bonds2

About N-(benzotriazol-1-yl)-3-bromobenzamide

N-(benzotriazol-1-yl)-3-bromobenzamide (PubChem CID 171984668) has the molecular formula C13H9BrN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is N-(benzotriazol-1-yl)-3-bromobenzamide.

Molecular Properties

Compound NameN-(benzotriazol-1-yl)-3-bromobenzamide
PubChem CID171984668
Molecular FormulaC13H9BrN4O
Molecular Weight317.15 g/mol
Exact Mass316.00
IUPAC NameN-(benzotriazol-1-yl)-3-bromobenzamide
SMILESO=C(Nn1nnc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C13H9BrN4O/c14-10-5-3-4-9(8-10)13(19)16-18-12-7-2-1-6-11(12)15-17-18/h1-8H,(H,16,19)
InChIKeyQUTULJZKEJTIEM-UHFFFAOYSA-N
XLogP2.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(benzotriazol-1-yl)-2-chloroacetamide
CID 69222280
2-(benzotriazol-1-yl)-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 4259013
N-benzoyl-3-bromobenzamide
CID 118577200
2-(benzotriazol-2-yl)-1-(3-bromophenyl)ethanone
CID 178069287
methyl 2-[2-[1-[(3-bromobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
CID 17010396
N-(benzimidazol-1-yl)-5-bromopyridine-3-carboxamide
CID 17481088
N-(benzotriazol-1-yl)-3-(tetrazol-1-yl)propanamide
CID 9429890
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-bromo-N-[3-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 16983297
3-bromo-N-[1-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010286
3-bromo-N-[1-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010269
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-yl)-3-bromobenzamide?
The IUPAC name of N-(benzotriazol-1-yl)-3-bromobenzamide (CID 171984668) is N-(benzotriazol-1-yl)-3-bromobenzamide.
What is the SMILES notation for N-(benzotriazol-1-yl)-3-bromobenzamide?
The canonical SMILES for N-(benzotriazol-1-yl)-3-bromobenzamide is O=C(Nn1nnc2ccccc21)c1cccc(Br)c1.
What is the InChIKey of N-(benzotriazol-1-yl)-3-bromobenzamide?
The InChIKey is QUTULJZKEJTIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O/c14-10-5-3-4-9(8-10)13(19)16-18-12-7-2-1-6-11(12)15-17-18/h1-8H,(H,16,19).
What are the key properties of N-(benzotriazol-1-yl)-3-bromobenzamide?
N-(benzotriazol-1-yl)-3-bromobenzamide has a molecular weight of 317.15 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-yl)-3-bromobenzamide is sourced from PubChem (CID 171984668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).