5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine

C16H13Cl2N5 — CID 112962547

IUPAC5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1ccccc1)c1nncc(Nc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H13Cl2N5/c1-23(11-6-3-2-4-7-11)16-21-14(10-19-22-16)20-15-12(17)8-5-9-13(15)18/h2-10H,1H3,(H,20,21,22)
InChIKeyXJYCRBQNRKTOHB-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.69
Rot. Bonds4

About 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine

5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112962547) has the molecular formula C16H13Cl2N5 and a molecular weight of 346.22 g/mol. Its IUPAC name is 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112962547
Molecular FormulaC16H13Cl2N5
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1ccccc1)c1nncc(Nc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H13Cl2N5/c1-23(11-6-3-2-4-7-11)16-21-14(10-19-22-16)20-15-12(17)8-5-9-13(15)18/h2-10H,1H3,(H,20,21,22)
InChIKeyXJYCRBQNRKTOHB-UHFFFAOYSA-N
XLogP4.69
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-methyl-5-N-(2-methylphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961740
5-N-tert-butyl-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958907
5-N-(2,4-dimethylphenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962462
5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112956125
ethyl 2-[[3-(N-methylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112962552
5-N-[(4-fluorophenyl)methyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112949922
3-N-(3-chloro-2-methylphenyl)-5-N-methyl-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962383
5-N-(2,6-dichlorophenyl)-3-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967444
5-N,5-N-diethyl-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958205
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
3-N-(2,6-dichlorophenyl)-5-N-(1-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112949025
3-N-benzyl-5-N-(2,4-dichlorophenyl)-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949519

Frequently Asked Questions

What is the IUPAC name of 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112962547) is 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine is CN(c1ccccc1)c1nncc(Nc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is XJYCRBQNRKTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5/c1-23(11-6-3-2-4-7-11)16-21-14(10-19-22-16)20-15-12(17)8-5-9-13(15)18/h2-10H,1H3,(H,20,21,22).
What are the key properties of 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 346.22 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112962547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).