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

C16H13N5O3 — CID 122188138

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H13N5O3/c22-15(10-20-11-17-16(19-20)21(23)24)18-14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,22)
InChIKeyCLPULQHKORXKMN-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.49
Rot. Bonds5

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

2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide (PubChem CID 122188138) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
PubChem CID122188138
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1
InChIInChI=1S/C16H13N5O3/c22-15(10-20-11-17-16(19-20)21(23)24)18-14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,22)
InChIKeyCLPULQHKORXKMN-UHFFFAOYSA-N
XLogP2.49
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.49
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 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide (CID 122188138) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide?
The InChIKey is CLPULQHKORXKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3/c22-15(10-20-11-17-16(19-20)21(23)24)18-14-8-4-7-13(9-14)12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,22).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide has a molecular weight of 323.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide is sourced from PubChem (CID 122188138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).