N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C17H12N6O3 — CID 118732528

IUPACN-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESN#Cc1ccc(-c2ccc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc2)cc1
InChIInChI=1S/C17H12N6O3/c18-9-12-1-3-13(4-2-12)14-5-7-15(8-6-14)20-16(24)10-22-11-19-17(21-22)23(25)26/h1-8,11H,10H2,(H,20,24)
InChIKeyLNEYOZORSQCSSN-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.36
Rot. Bonds5

About N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 118732528) has the molecular formula C17H12N6O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID118732528
Molecular FormulaC17H12N6O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC NameN-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESN#Cc1ccc(-c2ccc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc2)cc1
InChIInChI=1S/C17H12N6O3/c18-9-12-1-3-13(4-2-12)14-5-7-15(8-6-14)20-16(24)10-22-11-19-17(21-22)23(25)26/h1-8,11H,10H2,(H,20,24)
InChIKeyLNEYOZORSQCSSN-UHFFFAOYSA-N
XLogP2.36
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.36
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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Related Compounds

N-[4-(4-chlorophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732530
2-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)acetamide
CID 122188138
N-(4-benzylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 122188140
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylphenyl)propanamide
CID 145965809
N-[4-(4-cyanophenyl)phenyl]-3-(3-nitro-1,2,4-triazol-1-yl)propanamide
CID 162673839
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195187
2-[4-[2-(3-Nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 122195188
2-(3-Nitro-1H-1,2,4-triazol-1-YL)-N~1~-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-(3-nitro-1,2,4-triazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 749657
N-(4-cyclohexylphenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 168269756
N-[4-[(2S,3R,5S,6R)-2,3,5,6-tetrafluorocyclohexyl]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 168282335
2-(5-Bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 577482

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 118732528) is N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is N#Cc1ccc(-c2ccc(NC(=O)Cn3cnc([N+](=O)[O-])n3)cc2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is LNEYOZORSQCSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3/c18-9-12-1-3-13(4-2-12)14-5-7-15(8-6-14)20-16(24)10-22-11-19-17(21-22)23(25)26/h1-8,11H,10H2,(H,20,24).
What are the key properties of N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 348.32 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 118732528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).