3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

C19H20ClN5 — CID 112952866

IUPAC3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(NCCc3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C19H20ClN5/c1-13-10-14(2)18(16(20)11-13)24-19-23-17(12-22-25-19)21-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyGIAGQAXEYFOSRY-UHFFFAOYSA-N
MW353.86 g/mol
LogP4.54
Rot. Bonds6

About 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112952866) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112952866
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(NCCc3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C19H20ClN5/c1-13-10-14(2)18(16(20)11-13)24-19-23-17(12-22-25-19)21-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H2,21,23,24,25)
InChIKeyGIAGQAXEYFOSRY-UHFFFAOYSA-N
XLogP4.54
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2-chloro-4,6-dimethylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948633
3-N-(5-chloro-2-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952862
5-N-[2-(2-fluorophenyl)ethyl]-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953428
3-N-(2,6-dichlorophenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958531
3-N-(2,6-diethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952852
3-N-(3-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952870
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784
3-N-(2,3-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952844
5-N-(2-chloro-4,6-dimethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948800
3-N-(3,5-dimethylphenyl)-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112958457
3-N-(2-bromo-4-methylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952907
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine (CID 112952866) is 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(NCCc3ccccc3)n2)c(Cl)c1.
What is the InChIKey of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is GIAGQAXEYFOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c1-13-10-14(2)18(16(20)11-13)24-19-23-17(12-22-25-19)21-9-8-15-6-4-3-5-7-15/h3-7,10-12H,8-9H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine?
3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 353.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2-chloro-4,6-dimethylphenyl)-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112952866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).