2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile

C15H15N7O3 — CID 122195188

IUPAC2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C15H15N7O3/c16-9-12-3-1-2-4-13(12)19-5-7-20(8-6-19)14(23)10-21-11-17-15(18-21)22(24)25/h1-4,11H,5-8,10H2
InChIKeyOEGKFVSEMPBLAE-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.41
Rot. Bonds4

About 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile

2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 122195188) has the molecular formula C15H15N7O3 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
PubChem CID122195188
Molecular FormulaC15H15N7O3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1
InChIInChI=1S/C15H15N7O3/c16-9-12-3-1-2-4-13(12)19-5-7-20(8-6-19)14(23)10-21-11-17-15(18-21)22(24)25/h1-4,11H,5-8,10H2
InChIKeyOEGKFVSEMPBLAE-UHFFFAOYSA-N
XLogP0.41
TPSA121.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
2-[4-[3-(3-Nitro-1,2,4-triazol-1-yl)propyl]piperazin-1-yl]benzonitrile;dihydrochloride
CID 72204374
N-[4-(4-cyanophenyl)phenyl]-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 118732528
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
2-(3-Nitro-1,2,4-triazol-1-yl)-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 122195186
1-[4-(2,6-dimethylphenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4593836
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195187
N-methyl-2-(3-nitro-1,2,4-triazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 162534606
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-(2-ethylphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 749648

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile (CID 122195188) is 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1.
What is the InChIKey of 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is OEGKFVSEMPBLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O3/c16-9-12-3-1-2-4-13(12)19-5-7-20(8-6-19)14(23)10-21-11-17-15(18-21)22(24)25/h1-4,11H,5-8,10H2.
What are the key properties of 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile?
2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 341.33 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-nitro-1,2,4-triazol-1-yl)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 122195188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).