1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine

C14H18N6O2 — CID 56737308

IUPAC1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
SMILESCCN1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N6O2/c1-2-17-5-7-18(8-6-17)13-4-3-12(9-14(13)20(21)22)19-10-15-16-11-19/h3-4,9-11H,2,5-8H2,1H3
InChIKeyJJNYKHOBNQHLRB-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.32
Rot. Bonds4

About 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine

1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine (PubChem CID 56737308) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
PubChem CID56737308
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine
SMILESCCN1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N6O2/c1-2-17-5-7-18(8-6-17)13-4-3-12(9-14(13)20(21)22)19-10-15-16-11-19/h3-4,9-11H,2,5-8H2,1H3
InChIKeyJJNYKHOBNQHLRB-UHFFFAOYSA-N
XLogP1.32
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.32
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-[4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]butan-1-one
CID 56737384
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-[4-(4-ethylpiperazin-1-yl)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5055959
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
4-(4-ethylpiperazin-1-yl)-2-nitrobenzoic acid;hydrochloride
CID 129186311
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
tert-butyl N-[4-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141498164
2,5-dimethyl-1-(3-nitro-4-pyrrolidin-1-ylphenyl)pyrrole
CID 5013770

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine?
The IUPAC name of 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine (CID 56737308) is 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine.
What is the SMILES notation for 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine?
The canonical SMILES for 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine is CCN1CCN(c2ccc(-n3cnnc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine?
The InChIKey is JJNYKHOBNQHLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-2-17-5-7-18(8-6-17)13-4-3-12(9-14(13)20(21)22)19-10-15-16-11-19/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine?
1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine has a molecular weight of 302.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-nitro-4-(1,2,4-triazol-4-yl)phenyl]piperazine is sourced from PubChem (CID 56737308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).