4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide

C11H10BrN5O3 — CID 61052023

IUPAC4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1cnnc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrN5O3/c1-16-6-14-15-10(16)5-13-11(18)7-2-3-8(12)9(4-7)17(19)20/h2-4,6H,5H2,1H3,(H,13,18)
InChIKeyOKLFOCDOTDPLMC-UHFFFAOYSA-N
MW340.14 g/mol
LogP1.42
Rot. Bonds4

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

4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 61052023) has the molecular formula C11H10BrN5O3 and a molecular weight of 340.14 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID61052023
Molecular FormulaC11H10BrN5O3
Molecular Weight340.14 g/mol
Exact Mass339.00
IUPAC Name4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1cnnc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrN5O3/c1-16-6-14-15-10(16)5-13-11(18)7-2-3-8(12)9(4-7)17(19)20/h2-4,6H,5H2,1H3,(H,13,18)
InChIKeyOKLFOCDOTDPLMC-UHFFFAOYSA-N
XLogP1.42
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052024
3-bromo-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 79466645
3-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103706759
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
2-bromo-5-iodo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 103994456
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
3-methyl-4-(methylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 63213606
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 115931067
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide (CID 61052023) is 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is Cn1cnnc1CNC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is OKLFOCDOTDPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O3/c1-16-6-14-15-10(16)5-13-11(18)7-2-3-8(12)9(4-7)17(19)20/h2-4,6H,5H2,1H3,(H,13,18).
What are the key properties of 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide?
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 340.14 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 61052023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).