N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C10H8BrN5O3 — CID 749650

IUPACN-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Br)cc1
InChIInChI=1S/C10H8BrN5O3/c11-7-1-3-8(4-2-7)13-9(17)5-15-6-12-10(14-15)16(18)19/h1-4,6H,5H2,(H,13,17)
InChIKeyUEAWGHDILWOTRW-UHFFFAOYSA-N
MW326.11 g/mol
LogP1.59
Rot. Bonds4

About N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749650) has the molecular formula C10H8BrN5O3 and a molecular weight of 326.11 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749650
Molecular FormulaC10H8BrN5O3
Molecular Weight326.11 g/mol
Exact Mass324.98
IUPAC NameN-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Br)cc1
InChIInChI=1S/C10H8BrN5O3/c11-7-1-3-8(4-2-7)13-9(17)5-15-6-12-10(14-15)16(18)19/h1-4,6H,5H2,(H,13,17)
InChIKeyUEAWGHDILWOTRW-UHFFFAOYSA-N
XLogP1.59
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749650) is N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is UEAWGHDILWOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5O3/c11-7-1-3-8(4-2-7)13-9(17)5-15-6-12-10(14-15)16(18)19/h1-4,6H,5H2,(H,13,17).
What are the key properties of N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 326.11 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).