1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

C14H15ClN6O3 — CID 48737858

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H15ClN6O3/c15-11-1-3-12(4-2-11)18-5-7-19(8-6-18)13(22)9-20-10-16-14(17-20)21(23)24/h1-4,10H,5-9H2
InChIKeyNJMXHUCQAZGWRE-UHFFFAOYSA-N
MW350.77 g/mol
LogP1.19
Rot. Bonds4

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone

1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (PubChem CID 48737858) has the molecular formula C14H15ClN6O3 and a molecular weight of 350.77 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
PubChem CID48737858
Molecular FormulaC14H15ClN6O3
Molecular Weight350.77 g/mol
Exact Mass350.09
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H15ClN6O3/c15-11-1-3-12(4-2-11)18-5-7-19(8-6-18)13(22)9-20-10-16-14(17-20)21(23)24/h1-4,10H,5-9H2
InChIKeyNJMXHUCQAZGWRE-UHFFFAOYSA-N
XLogP1.19
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 51.19
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

N-(4-chlorophenyl)-5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4688406
N-(3,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 757113
N-(3-chloro-4-fluorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5002100
N-(2,4-dichlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056535
N-(3-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 22422620
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
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-(4-fluorophenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4304418
N-(4-chlorophenyl)-4-(3-nitro-1H-1,2,4-triazol-1-yl)butanamide
CID 5056532
1-[4-(4-Methylphenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 122195187
N-(3-chloro-4-fluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 3111024

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone (CID 48737858) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
The InChIKey is NJMXHUCQAZGWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O3/c15-11-1-3-12(4-2-11)18-5-7-19(8-6-18)13(22)9-20-10-16-14(17-20)21(23)24/h1-4,10H,5-9H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone?
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone has a molecular weight of 350.77 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(3-nitro-1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 48737858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).