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

C12H14N6O2 — CID 56737324

IUPAC1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)c(-n2cnnc2)c1
InChIInChI=1S/C12H14N6O2/c19-18(20)10-1-2-11(16-5-3-13-4-6-16)12(7-10)17-8-14-15-9-17/h1-2,7-9,13H,3-6H2
InChIKeySYVHOGOTTHGVNP-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.59
Rot. Bonds3

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

1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine (PubChem CID 56737324) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
PubChem CID56737324
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)c(-n2cnnc2)c1
InChIInChI=1S/C12H14N6O2/c19-18(20)10-1-2-11(16-5-3-13-4-6-16)12(7-10)17-8-14-15-9-17/h1-2,7-9,13H,3-6H2
InChIKeySYVHOGOTTHGVNP-UHFFFAOYSA-N
XLogP0.59
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
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

4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
1-(2-tert-butyl-4-nitrophenyl)piperazine
CID 139271864
(2R)-2-methyl-1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperidine
CID 95362194
4-(2-ethyl-4-nitrophenyl)-1,2,4-triazole
CID 91681074
6-nitro-2,3-di(piperazin-1-yl)quinoxaline
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5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522336
1-(3-nitrophenyl)piperazine
CID 2760216
2-(5-nitro-2-piperazin-1-ylphenyl)pyrimidine-4,5-diamine
CID 175308843
5-nitro-1-(6-piperazin-1-ylpyridazin-3-yl)-2,3-dihydroindole
CID 59277047
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
5-nitro-3-piperazin-1-yl-1H-indazole
CID 71748554
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine?
The IUPAC name of 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine (CID 56737324) is 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine.
What is the SMILES notation for 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine?
The canonical SMILES for 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine is O=[N+]([O-])c1ccc(N2CCNCC2)c(-n2cnnc2)c1.
What is the InChIKey of 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine?
The InChIKey is SYVHOGOTTHGVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c19-18(20)10-1-2-11(16-5-3-13-4-6-16)12(7-10)17-8-14-15-9-17/h1-2,7-9,13H,3-6H2.
What are the key properties of 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine?
1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine has a molecular weight of 274.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-2-(1,2,4-triazol-4-yl)phenyl]piperazine is sourced from PubChem (CID 56737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).