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

C11H11N5O3 — CID 749081

IUPACN-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccccc1
InChIInChI=1S/C11H11N5O3/c17-10(12-6-9-4-2-1-3-5-9)7-15-8-13-11(14-15)16(18)19/h1-5,8H,6-7H2,(H,12,17)
InChIKeyUDRJLOXZZHKSFX-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.50
Rot. Bonds5

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

N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 749081) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID749081
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccccc1
InChIInChI=1S/C11H11N5O3/c17-10(12-6-9-4-2-1-3-5-9)7-15-8-13-11(14-15)16(18)19/h1-5,8H,6-7H2,(H,12,17)
InChIKeyUDRJLOXZZHKSFX-UHFFFAOYSA-N
XLogP0.50
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.50
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

2-(3-nitro-1,2,4-triazol-1-yl)-N-[(E)-2-phenylethylideneamino]acetamide
CID 7348324
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
2-(3-nitro-1,2,4-triazol-1-yl)-N-[(4-phenylcyclohexyl)methyl]acetamide
CID 56783745
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-(2-methylsulfanylethyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 23274405
2-(3-nitro-1,2,4-triazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 749084
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361
N-[(E)-anthracen-9-ylmethylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 7347003
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 136713317
N-(3-benzoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 154798008
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 866054
2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47051448

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 749081) is N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is O=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is UDRJLOXZZHKSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c17-10(12-6-9-4-2-1-3-5-9)7-15-8-13-11(14-15)16(18)19/h1-5,8H,6-7H2,(H,12,17).
What are the key properties of N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 261.24 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 749081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).