N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide

C17H14BrN5O3 — CID 1423773

IUPACN-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14BrN5O3/c18-16-20-17(23(25)26)21-22(16)11-14(24)19-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,19,24)
InChIKeyVKACHKKCPNPLIZ-UHFFFAOYSA-N
MW416.24 g/mol
LogP2.85
Rot. Bonds6

About N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide

N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 1423773) has the molecular formula C17H14BrN5O3 and a molecular weight of 416.24 g/mol. Its IUPAC name is N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID1423773
Molecular FormulaC17H14BrN5O3
Molecular Weight416.24 g/mol
Exact Mass415.03
IUPAC NameN-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1nc([N+](=O)[O-])nc1Br)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H14BrN5O3/c18-16-20-17(23(25)26)21-22(16)11-14(24)19-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,19,24)
InChIKeyVKACHKKCPNPLIZ-UHFFFAOYSA-N
XLogP2.85
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 52.85
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-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide (CID 1423773) is N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1nc([N+](=O)[O-])nc1Br)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is VKACHKKCPNPLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O3/c18-16-20-17(23(25)26)21-22(16)11-14(24)19-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,19,24).
What are the key properties of N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide?
N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 416.24 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 1423773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).