2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine

C16H18N6O2 — CID 175736488

IUPAC2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine
SMILESCN1CCN(c2ncnc(C=Cc3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C16H18N6O2/c1-20-7-9-21(10-8-20)16-18-12-17-15(19-16)6-5-13-3-2-4-14(11-13)22(23)24/h2-6,11-12H,7-10H2,1H3
InChIKeyWXYOGJGVHLQHDT-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.70
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine

2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine (PubChem CID 175736488) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine
PubChem CID175736488
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine
SMILESCN1CCN(c2ncnc(C=Cc3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C16H18N6O2/c1-20-7-9-21(10-8-20)16-18-12-17-15(19-16)6-5-13-3-2-4-14(11-13)22(23)24/h2-6,11-12H,7-10H2,1H3
InChIKeyWXYOGJGVHLQHDT-UHFFFAOYSA-N
XLogP1.70
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 138469737
1-(4-fluorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 175221978
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-methyl-4-[(E)-2-(3-nitrophenyl)ethenyl]-6-pyrrolidin-1-ylpyrimidine
CID 18763592
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
CID 10036726
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 176909761
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
(E)-N-(1-methylpiperidin-4-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 98271556
3-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]quinazolin-4-one
CID 5378684
N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3097051

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine (CID 175736488) is 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine is CN1CCN(c2ncnc(C=Cc3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine?
The InChIKey is WXYOGJGVHLQHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-20-7-9-21(10-8-20)16-18-12-17-15(19-16)6-5-13-3-2-4-14(11-13)22(23)24/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine?
2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine has a molecular weight of 326.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine is sourced from PubChem (CID 175736488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).