5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine

C18H18ClN5 — CID 112956125

IUPAC5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1ccccc1)c1nncc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5/c1-24(16-5-3-2-4-6-16)18-22-17(13-21-23-18)20-12-11-14-7-9-15(19)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,22,23)
InChIKeyIDGIZLFCEBPXIA-UHFFFAOYSA-N
MW339.83 g/mol
LogP3.95
Rot. Bonds6

About 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine

5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine (PubChem CID 112956125) has the molecular formula C18H18ClN5 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
PubChem CID112956125
Molecular FormulaC18H18ClN5
Molecular Weight339.83 g/mol
Exact Mass339.13
IUPAC Name5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
SMILESCN(c1ccccc1)c1nncc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClN5/c1-24(16-5-3-2-4-6-16)18-22-17(13-21-23-18)20-12-11-14-7-9-15(19)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,22,23)
InChIKeyIDGIZLFCEBPXIA-UHFFFAOYSA-N
XLogP3.95
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-[2-(4-chlorophenyl)ethyl]-5-N-(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952800
3-N-ethyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112954374
5-N-[(4-fluorophenyl)methyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112949922
3-N-benzyl-5-N-[2-(4-methoxyphenyl)ethyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949388
4-[2-[[3-(N-ethylanilino)-1,2,4-triazin-5-yl]amino]ethyl]benzenesulfonamide
CID 112955946
5-N-tert-butyl-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112958907
5-N-(2,6-dichlorophenyl)-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112962547
3-N-[2-(4-chlorophenyl)ethyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953383
2-N-[2-(4-chlorophenyl)ethyl]-4-N,6-dimethyl-4-N-phenylpyrimidine-2,4-diamine
CID 112922674
3-N-[2-(3-chlorophenyl)ethyl]-5-N-[2-(4-chlorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112956119
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
3-N,5-N-bis(2-phenylethyl)-1,2,4-triazine-3,5-diamine
CID 112952784

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine (CID 112956125) is 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine is CN(c1ccccc1)c1nncc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
The InChIKey is IDGIZLFCEBPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5/c1-24(16-5-3-2-4-6-16)18-22-17(13-21-23-18)20-12-11-14-7-9-15(19)10-8-14/h2-10,13H,11-12H2,1H3,(H,20,22,23).
What are the key properties of 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine?
5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine has a molecular weight of 339.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-(4-chlorophenyl)ethyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112956125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).