5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine

C17H16ClN5 — CID 112963400

IUPAC5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccccc3Cl)n2)cc1C
InChIInChI=1S/C17H16ClN5/c1-11-7-8-13(9-12(11)2)20-17-22-16(10-19-23-17)21-15-6-4-3-5-14(15)18/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyVCZMKMXZXLCKJF-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.63
Rot. Bonds4

About 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine

5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112963400) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112963400
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccccc3Cl)n2)cc1C
InChIInChI=1S/C17H16ClN5/c1-11-7-8-13(9-12(11)2)20-17-22-16(10-19-23-17)21-15-6-4-3-5-14(15)18/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyVCZMKMXZXLCKJF-UHFFFAOYSA-N
XLogP4.63
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-(3-bromo-4-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965707
5-N-(2,3-dimethylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963388
2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzonitrile
CID 112963464
3-N-(3-bromophenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965741
3-N-[(2-chlorophenyl)methyl]-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950381
methyl 2-[[3-(3,4-dimethylanilino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112963430
3-N-(2,3-dimethylphenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963302
3-N-(4-bromo-2-methylphenyl)-5-N-(2-chlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965743
3-N-(2-chlorophenyl)-5-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965783
5-N-(3,4-dimethylphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963308
5-N-(2,4-difluorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963451
5-N-(2-bromo-4-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963444

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112963400) is 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(Nc3ccccc3Cl)n2)cc1C.
What is the InChIKey of 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VCZMKMXZXLCKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-11-7-8-13(9-12(11)2)20-17-22-16(10-19-23-17)21-15-6-4-3-5-14(15)18/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 325.80 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-chlorophenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).