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

C18H18FN5O — CID 112949865

IUPAC5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H18FN5O/c1-25-16-8-4-14(5-9-16)11-21-18-23-17(12-22-24-18)20-10-13-2-6-15(19)7-3-13/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyVOSGPZSZQASAGN-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.24
Rot. Bonds7

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

5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112949865) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112949865
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CNc2nncc(NCc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H18FN5O/c1-25-16-8-4-14(5-9-16)11-21-18-23-17(12-22-24-18)20-10-13-2-6-15(19)7-3-13/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24)
InChIKeyVOSGPZSZQASAGN-UHFFFAOYSA-N
XLogP3.24
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

5-N-[(4-fluorophenyl)methyl]-3-N-propyl-1,2,4-triazine-3,5-diamine
CID 112938520
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
5-N-[(4-methoxyphenyl)methyl]-3-N-(pyridin-3-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112951026
3-N-(3-methoxyphenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951108
5-N-tert-butyl-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950065
3-N-(4-fluorophenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954384
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 61311584
5-N-[3-(dimethylamino)propyl]-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112945429
5-N-cyclohexyl-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112942210
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112949865) is 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is COc1ccc(CNc2nncc(NCc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is VOSGPZSZQASAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-25-16-8-4-14(5-9-16)11-21-18-23-17(12-22-24-18)20-10-13-2-6-15(19)7-3-13/h2-9,12H,10-11H2,1H3,(H2,20,21,23,24).
What are the key properties of 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 339.37 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112949865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).