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

C19H20FN5 — CID 112949867

IUPAC3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5/c1-2-25(14-16-6-4-3-5-7-16)19-23-18(13-22-24-19)21-12-15-8-10-17(20)11-9-15/h3-11,13H,2,12,14H2,1H3,(H,21,23,24)
InChIKeyKJYQZNZEXUTXBE-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.65
Rot. Bonds7

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

3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949867) has the molecular formula C19H20FN5 and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949867
Molecular FormulaC19H20FN5
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C19H20FN5/c1-2-25(14-16-6-4-3-5-7-16)19-23-18(13-22-24-19)21-12-15-8-10-17(20)11-9-15/h3-11,13H,2,12,14H2,1H3,(H,21,23,24)
InChIKeyKJYQZNZEXUTXBE-UHFFFAOYSA-N
XLogP3.65
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-1,2,4-triazin-3-amine
CID 44522137
(3-Phenyl-[1,2,4]triazin-6-yl)-(2-piperidin-1-yl-ethyl)-amine
CID 10731707
3-phenyl-N-(piperidin-1-ylmethyl)-1,2,4-triazin-6-amine
CID 46889616
Fluorophenyl-asym-triazine
CID 129791406
N-(phenylmethyl)-1,2,4-triazin-3-amine
CID 69105599
3-N,5-N-dibenzyl-6-chloro-1,2,4-triazine-3,5-diamine
CID 87562945
N-(4-ethylbenzyl)-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine
CID 25281675
5-(2-fluorophenyl)-N-[(1-isobutyl-4-piperidinyl)methyl]-1,2,4-triazin-3-amine
CID 25376302
N-{[1-(dimethylamino)cyclohexyl]methyl}-5-(2-fluorophenyl)-1,2,4-triazin-3-amine
CID 42157501
N-[2-(cyclohexen-1-yl)ethyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 42286044
5-(3-fluorophenyl)-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}-1,2,4-triazine
CID 42395306
5-(4-fluorophenyl)-N-[2-(1-piperidinyl)ethyl]-1,2,4-triazin-3-amine
CID 42514045

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949867) is 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is CCN(Cc1ccccc1)c1nncc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is KJYQZNZEXUTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5/c1-2-25(14-16-6-4-3-5-7-16)19-23-18(13-22-24-19)21-12-15-8-10-17(20)11-9-15/h3-11,13H,2,12,14H2,1H3,(H,21,23,24).
What are the key properties of 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine?
3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 337.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).