1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

C20H21N7O2 — CID 3916685

IUPAC1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(C=Nn2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N7O2/c28-27(29)20-12-18(13-23-26-15-21-22-16-26)6-7-19(20)25-10-8-24(9-11-25)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2
InChIKeyPLZMUNGGLHLHHW-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine

1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 3916685) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID3916685
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(C=Nn2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H21N7O2/c28-27(29)20-12-18(13-23-26-15-21-22-16-26)6-7-19(20)25-10-8-24(9-11-25)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2
InChIKeyPLZMUNGGLHLHHW-UHFFFAOYSA-N
XLogP2.39
TPSA92.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 23762502
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
N-(4-benzylpiperazin-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 1311667
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 94849783
5-[[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-N,N-dimethyl-2-piperidin-1-ylbenzenesulfonamide
CID 124530191
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
N-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)methanimine
CID 781474
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine (CID 3916685) is 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1cc(C=Nn2cnnc2)ccc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is PLZMUNGGLHLHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c28-27(29)20-12-18(13-23-26-15-21-22-16-26)6-7-19(20)25-10-8-24(9-11-25)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine?
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 391.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 3916685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).