1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine

C13H15ClN6O2 — CID 3294025

IUPAC1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H15ClN6O2/c1-17-13(15-12(16-17)20(21)22)19-7-5-18(6-8-19)11-4-2-3-10(14)9-11/h2-4,9H,5-8H2,1H3
InChIKeyZYMXNJOTKADFQM-UHFFFAOYSA-N
MW322.76 g/mol
LogP1.70
Rot. Bonds3

About 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine

1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine (PubChem CID 3294025) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
PubChem CID3294025
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
SMILESCn1nc([N+](=O)[O-])nc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H15ClN6O2/c1-17-13(15-12(16-17)20(21)22)19-7-5-18(6-8-19)11-4-2-3-10(14)9-11/h2-4,9H,5-8H2,1H3
InChIKeyZYMXNJOTKADFQM-UHFFFAOYSA-N
XLogP1.70
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 51.70
H-Bond Donors ≤ 50
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

3-[4-(3-chlorophenyl)piperazino]-1H-1,2,4-triazol-5-amine
CID 1474429
1-(3,4-Dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine;tetrahydrochloride
CID 90665118
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195185
1-(4-fluorophenyl)-4-(1-methyl-3-nitro-1H-1,2,4-triazol-5-yl)piperazine
CID 3703880
1-[4-(4-Chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 48737858
5-[4-(4-Chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
CID 156503673
5-[4-(4-Chloro-2-fluorophenyl)piperazin-1-yl]-2-methyl-1,2,4-triazol-3-amine
CID 156503823
1-(2-Fluorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine
CID 3742790
1-(3,4-Dichlorophenyl)-4-[3-(3-nitro-1,2,4-triazol-1-yl)propyl]piperazine
CID 72204369
N-(3-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 804066
1-(3-Chlorophenyl)-4-[3-(1,2,4-triazol-1-yl)propyl]piperazine
CID 20188810
2-bromo-4-(3-chlorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 134400681

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The IUPAC name of 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine (CID 3294025) is 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The canonical SMILES for 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine is Cn1nc([N+](=O)[O-])nc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
The InChIKey is ZYMXNJOTKADFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c1-17-13(15-12(16-17)20(21)22)19-7-5-18(6-8-19)11-4-2-3-10(14)9-11/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine?
1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine has a molecular weight of 322.76 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)piperazine is sourced from PubChem (CID 3294025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).