4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

C16H12ClN5O2 — CID 86176201

IUPAC4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
SMILESCc1ccc(-c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H12ClN5O2/c1-10-2-4-11(5-3-10)14-19-15(17)21-16(20-14)18-12-6-8-13(9-7-12)22(23)24/h2-9H,1H3,(H,18,19,20,21)
InChIKeySMSUYEAYJWRVOQ-UHFFFAOYSA-N
MW341.76 g/mol
LogP4.15
Rot. Bonds4

About 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine

4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine (PubChem CID 86176201) has the molecular formula C16H12ClN5O2 and a molecular weight of 341.76 g/mol. Its IUPAC name is 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
PubChem CID86176201
Molecular FormulaC16H12ClN5O2
Molecular Weight341.76 g/mol
Exact Mass341.07
IUPAC Name4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
SMILESCc1ccc(-c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C16H12ClN5O2/c1-10-2-4-11(5-3-10)14-19-15(17)21-16(20-14)18-12-6-8-13(9-7-12)22(23)24/h2-9H,1H3,(H,18,19,20,21)
InChIKeySMSUYEAYJWRVOQ-UHFFFAOYSA-N
XLogP4.15
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine 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

6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 4187713
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
N-(4-methylphenyl)-2-(4-nitrophenyl)quinazolin-4-amine
CID 1187236
2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
5-(2-chloro-4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 886062
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
4-chloro-N-(4-methylphenyl)-6-(4-methylphenyl)sulfanyl-1,3,5-triazin-2-amine
CID 141495635
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 156663716

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine (CID 86176201) is 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine is Cc1ccc(-c2nc(Cl)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
The InChIKey is SMSUYEAYJWRVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O2/c1-10-2-4-11(5-3-10)14-19-15(17)21-16(20-14)18-12-6-8-13(9-7-12)22(23)24/h2-9H,1H3,(H,18,19,20,21).
What are the key properties of 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine?
4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine has a molecular weight of 341.76 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 86176201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).