2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide

C17H15N5O3 — CID 138373950

IUPAC2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(-c2cn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C17H15N5O3/c1-12-2-4-13(5-3-12)16-10-21(20-19-16)11-17(23)18-14-6-8-15(9-7-14)22(24)25/h2-10H,11H2,1H3,(H,18,23)
InChIKeyPFYOMLBHIBBIQJ-UHFFFAOYSA-N
MW337.34 g/mol
LogP2.80
Rot. Bonds5

About 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide

2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 138373950) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
PubChem CID138373950
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
SMILESCc1ccc(-c2cn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)nn2)cc1
InChIInChI=1S/C17H15N5O3/c1-12-2-4-13(5-3-12)16-10-21(20-19-16)11-17(23)18-14-6-8-15(9-7-14)22(24)25/h2-10H,11H2,1H3,(H,18,23)
InChIKeyPFYOMLBHIBBIQJ-UHFFFAOYSA-N
XLogP2.80
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.80
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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Related Compounds

N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 81436112
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
N-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)acetamide
CID 138373884
2-(4-formyltriazol-1-yl)-N-(4-methylphenyl)acetamide
CID 66215783
N-[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]cyclobutanecarboxamide
CID 112521085
1-[2-(fluoromethyl)-3,3-dimethylbutyl]-4-(4-nitrophenyl)triazole
CID 70800449
N-(4-methylphenyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66194141
2-[[5-[(4-methylanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3137402
2-[3-(4-ethylphenyl)-6-oxopyridazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7663294
2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 7665455
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide (CID 138373950) is 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide is Cc1ccc(-c2cn(CC(=O)Nc3ccc([N+](=O)[O-])cc3)nn2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is PFYOMLBHIBBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-12-2-4-13(5-3-12)16-10-21(20-19-16)11-17(23)18-14-6-8-15(9-7-14)22(24)25/h2-10H,11H2,1H3,(H,18,23).
What are the key properties of 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide?
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 337.34 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 138373950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).