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

C17H15N5O3 — CID 122188140

IUPACN-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H15N5O3/c23-16(11-21-12-18-17(20-21)22(24)25)19-15-8-6-14(7-9-15)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,23)
InChIKeyWHZYACBFGYHXPS-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.42
Rot. Bonds6

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

N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 122188140) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID122188140
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC NameN-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C17H15N5O3/c23-16(11-21-12-18-17(20-21)22(24)25)19-15-8-6-14(7-9-15)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,23)
InChIKeyWHZYACBFGYHXPS-UHFFFAOYSA-N
XLogP2.42
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 122188140) is N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WHZYACBFGYHXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c23-16(11-21-12-18-17(20-21)22(24)25)19-15-8-6-14(7-9-15)10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,23).
What are the key properties of N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 337.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 122188140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).