N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide

C12H12ClN5O3 — CID 47051468

IUPACN-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O3/c1-8(9-4-2-3-5-10(9)13)15-11(19)6-17-7-14-12(16-17)18(20)21/h2-5,7-8H,6H2,1H3,(H,15,19)
InChIKeyLJYDBIJYIBFXPE-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.72
Rot. Bonds5

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

N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (PubChem CID 47051468) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
PubChem CID47051468
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
SMILESCC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O3/c1-8(9-4-2-3-5-10(9)13)15-11(19)6-17-7-14-12(16-17)18(20)21/h2-5,7-8H,6H2,1H3,(H,15,19)
InChIKeyLJYDBIJYIBFXPE-UHFFFAOYSA-N
XLogP1.72
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.72
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-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 87045135
2-chloro-N'-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]benzohydrazide
CID 60519361
N-[1-(3,4-dimethylphenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47058537
N-[4-(4-bromophenyl)butan-2-yl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 86834491
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 8590785
N-benzyl-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749081
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894573
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 61117510
N-[1-(2-chlorophenyl)ethyl]-2-(methylamino)acetamide
CID 60641198
N-[1-(2-chlorophenyl)ethyl]-3-methylbutanamide
CID 78773468
2-amino-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 81378449
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7866109

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide (CID 47051468) is N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is CC(NC(=O)Cn1cnc([N+](=O)[O-])n1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
The InChIKey is LJYDBIJYIBFXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-8(9-4-2-3-5-10(9)13)15-11(19)6-17-7-14-12(16-17)18(20)21/h2-5,7-8H,6H2,1H3,(H,15,19).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide?
N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide has a molecular weight of 309.71 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 47051468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).