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

C15H11BrN6O3 — CID 4772348

IUPACN-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Br)cn1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C15H11BrN6O3/c16-12-5-6-13(17-7-12)19-14(23)11-3-1-10(2-4-11)8-21-9-18-15(20-21)22(24)25/h1-7,9H,8H2,(H,17,19,23)
InChIKeyAXIRWXYZXDBPSS-UHFFFAOYSA-N
MW403.20 g/mol
LogP2.64
Rot. Bonds5

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

N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide (PubChem CID 4772348) has the molecular formula C15H11BrN6O3 and a molecular weight of 403.20 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide
PubChem CID4772348
Molecular FormulaC15H11BrN6O3
Molecular Weight403.20 g/mol
Exact Mass402.01
IUPAC NameN-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Br)cn1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C15H11BrN6O3/c16-12-5-6-13(17-7-12)19-14(23)11-3-1-10(2-4-11)8-21-9-18-15(20-21)22(24)25/h1-7,9H,8H2,(H,17,19,23)
InChIKeyAXIRWXYZXDBPSS-UHFFFAOYSA-N
XLogP2.64
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
4-bromo-N-(5-nitro-2-pyridinyl)benzamide
CID 4180609
N-(5-bromo-2-pyridinyl)-4-(diethylaminomethyl)benzamide
CID 52636966
N-(5-bromo-2-pyridinyl)-4-iodobenzamide
CID 4066488
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
N-(5-bromo-2-pyridinyl)-4-(methylamino)-3-nitrobenzamide
CID 60650974
3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774820
N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602061
N-(5-bromo-2-pyridinyl)-4-methylsulfonylbenzamide
CID 60650971
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 844632
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide (CID 4772348) is N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide is O=C(Nc1ccc(Br)cn1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide?
The InChIKey is AXIRWXYZXDBPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN6O3/c16-12-5-6-13(17-7-12)19-14(23)11-3-1-10(2-4-11)8-21-9-18-15(20-21)22(24)25/h1-7,9H,8H2,(H,17,19,23).
What are the key properties of N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide?
N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide has a molecular weight of 403.20 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4772348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).