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

C17H15N5O4 — CID 122188141

IUPAC2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H15N5O4/c23-16(10-21-12-18-17(20-21)22(24)25)19-14-7-4-8-15(9-14)26-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,23)
InChIKeyVBKTWFQTQBAKGP-UHFFFAOYSA-N
MW353.34 g/mol
LogP2.40
Rot. Bonds7

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

2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide (PubChem CID 122188141) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide
PubChem CID122188141
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C17H15N5O4/c23-16(10-21-12-18-17(20-21)22(24)25)19-14-7-4-8-15(9-14)26-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,23)
InChIKeyVBKTWFQTQBAKGP-UHFFFAOYSA-N
XLogP2.40
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-phenylmethoxyphenyl)acetamide?
The IUPAC name of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide (CID 122188141) is 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide?
The InChIKey is VBKTWFQTQBAKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c23-16(10-21-12-18-17(20-21)22(24)25)19-14-7-4-8-15(9-14)26-11-13-5-2-1-3-6-13/h1-9,12H,10-11H2,(H,19,23).
What are the key properties of 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide?
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide has a molecular weight of 353.34 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 122188141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).