6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine

C15H11ClN6O2 — CID 4187713

IUPAC6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C15H11ClN6O2/c16-13-19-14(17-10-4-2-1-3-5-10)21-15(20-13)18-11-6-8-12(9-7-11)22(23)24/h1-9H,(H2,17,18,19,20,21)
InChIKeyCIDXIPSDHYLSMN-UHFFFAOYSA-N
MW342.75 g/mol
LogP3.92
Rot. Bonds5

About 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 4187713) has the molecular formula C15H11ClN6O2 and a molecular weight of 342.75 g/mol. Its IUPAC name is 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID4187713
Molecular FormulaC15H11ClN6O2
Molecular Weight342.75 g/mol
Exact Mass342.06
IUPAC Name6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESO=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C15H11ClN6O2/c16-13-19-14(17-10-4-2-1-3-5-10)21-15(20-13)18-11-6-8-12(9-7-11)22(23)24/h1-9H,(H2,17,18,19,20,21)
InChIKeyCIDXIPSDHYLSMN-UHFFFAOYSA-N
XLogP3.92
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 53.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-N-(4-nitrophenyl)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 71593523
4-chloro-6-hydrazinyl-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 125493077
6-tert-butyl-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 156663716
4-chloro-6-(4-methylphenyl)-N-(4-nitrophenyl)-1,3,5-triazin-2-amine
CID 86176201
6-anilino-4-(4-nitroanilino)-1H-1,3,5-triazin-2-one
CID 86206737
6-chloro-2-N-(4-fluorophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 23033168
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-N-[(E)-[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 22303545
2-N-(4-chlorophenyl)-6-N-(furan-2-ylmethyl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 3116177
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
6-chloro-4-N-ethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6452884
2-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 56697815

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 4187713) is 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(Nc2nc(Cl)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is CIDXIPSDHYLSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN6O2/c16-13-19-14(17-10-4-2-1-3-5-10)21-15(20-13)18-11-6-8-12(9-7-11)22(23)24/h1-9H,(H2,17,18,19,20,21).
What are the key properties of 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 342.75 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(4-nitrophenyl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4187713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).