1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one

C16H20N6O3 — CID 56737384

IUPAC1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N6O3/c1-2-3-16(23)20-8-6-19(7-9-20)14-5-4-13(10-15(14)22(24)25)21-11-17-18-12-21/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyAAHQCVJVOLNPHL-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.62
Rot. Bonds5

About 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one

1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 56737384) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one
PubChem CID56737384
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N6O3/c1-2-3-16(23)20-8-6-19(7-9-20)14-5-4-13(10-15(14)22(24)25)21-11-17-18-12-21/h4-5,10-12H,2-3,6-9H2,1H3
InChIKeyAAHQCVJVOLNPHL-UHFFFAOYSA-N
XLogP1.62
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
CID 56737308
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317657
4-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]piperazin-1-yl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 24585868
1-[4-[4-fluoro-5-(4-methylpiperazin-4-ium-1-yl)-2-nitrophenyl]piperazin-1-yl]butan-1-one
CID 7324998
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
3-cyclopentyl-1-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 9277284
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
1-[4-(2-nitrophenyl)piperazin-1-yl]-4-(4-propylphenyl)butane-1,4-dione
CID 27740983
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one (CID 56737384) is 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is AAHQCVJVOLNPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-2-3-16(23)20-8-6-19(7-9-20)14-5-4-13(10-15(14)22(24)25)21-11-17-18-12-21/h4-5,10-12H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one?
1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 344.38 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 56737384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).