5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

C16H15ClN6O — CID 112952712

IUPAC5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C16H15ClN6O/c1-24-14-3-2-12(8-13(14)17)21-15-10-20-23-16(22-15)19-9-11-4-6-18-7-5-11/h2-8,10H,9H2,1H3,(H2,19,21,22,23)
InChIKeyWVFFEEPODJLOTD-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.28
Rot. Bonds6

About 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine

5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952712) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952712
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(Nc2cnnc(NCc3ccncc3)n2)cc1Cl
InChIInChI=1S/C16H15ClN6O/c1-24-14-3-2-12(8-13(14)17)21-15-10-20-23-16(22-15)19-9-11-4-6-18-7-5-11/h2-8,10H,9H2,1H3,(H2,19,21,22,23)
InChIKeyWVFFEEPODJLOTD-UHFFFAOYSA-N
XLogP3.28
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-N-(3-chloro-4-methoxyphenyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961665
3-N-(3-chloro-4-methoxyphenyl)-5-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112961559
5-N-(3-chloro-4-methoxyphenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963579
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,6-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966875
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
3-N-[(3,4-dimethoxyphenyl)methyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112956434
4-N-(3,4-dimethoxyphenyl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919972
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963748
5-N-(3-chloro-4-methylphenyl)-3-N-[(4-chlorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950677
methyl 3-[[3-(pyridin-4-ylmethylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112952735
5-N-(3-chloro-4-methoxyphenyl)-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963060
3-N-(3-chloro-4-methoxyphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964905

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine (CID 112952712) is 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is COc1ccc(Nc2cnnc(NCc3ccncc3)n2)cc1Cl.
What is the InChIKey of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is WVFFEEPODJLOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O/c1-24-14-3-2-12(8-13(14)17)21-15-10-20-23-16(22-15)19-9-11-4-6-18-7-5-11/h2-8,10H,9H2,1H3,(H2,19,21,22,23).
What are the key properties of 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine?
5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 342.79 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-chloro-4-methoxyphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).