N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine

C16H20N6O2 — CID 3618069

IUPACN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
SMILESCc1nnc(C)n1N=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O2/c1-12-18-19-13(2)21(12)17-11-14-6-7-15(16(10-14)22(23)24)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyPLJWUFHSZCZKHU-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.68
Rot. Bonds4

About N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine

N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine (PubChem CID 3618069) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
PubChem CID3618069
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
SMILESCc1nnc(C)n1N=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N6O2/c1-12-18-19-13(2)21(12)17-11-14-6-7-15(16(10-14)22(23)24)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyPLJWUFHSZCZKHU-UHFFFAOYSA-N
XLogP2.68
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-methyl-1-[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]imidazol-2-amine
CID 168630983
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
(Z)-N-(3-benzylsulfanyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)methanimine
CID 94849783
4-[(Z)-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136874144
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 40784088
[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 3777955
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate
CID 6292205
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine?
The IUPAC name of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine (CID 3618069) is N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine.
What is the SMILES notation for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine?
The canonical SMILES for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine is Cc1nnc(C)n1N=Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine?
The InChIKey is PLJWUFHSZCZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-12-18-19-13(2)21(12)17-11-14-6-7-15(16(10-14)22(23)24)20-8-4-3-5-9-20/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine?
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine has a molecular weight of 328.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine is sourced from PubChem (CID 3618069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).