3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine

C22H18FN5O — CID 112969058

IUPAC3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(Nc2nncc(Nc3ccc(OCc4ccccc4)cc3)n2)c1
InChIInChI=1S/C22H18FN5O/c23-17-7-4-8-19(13-17)26-22-27-21(14-24-28-22)25-18-9-11-20(12-10-18)29-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,25,26,27,28)
InChIKeyNEBYPVOJUZVTKM-UHFFFAOYSA-N
MW387.42 g/mol
LogP5.08
Rot. Bonds7

About 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine

3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969058) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969058
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1cccc(Nc2nncc(Nc3ccc(OCc4ccccc4)cc3)n2)c1
InChIInChI=1S/C22H18FN5O/c23-17-7-4-8-19(13-17)26-22-27-21(14-24-28-22)25-18-9-11-20(12-10-18)29-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,25,26,27,28)
InChIKeyNEBYPVOJUZVTKM-UHFFFAOYSA-N
XLogP5.08
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-fluorophenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112906273
3-N-(2-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112965499
3-N-benzyl-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112947826
3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959095
5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969056
3-N-(4-tert-butylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965353
3-N-(4-ethoxyphenyl)-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967197
3-N-(4-ethoxyphenyl)-5-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965552
3-N-(4-bromo-3-methylphenyl)-5-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969073
5-N-(4-ethylphenyl)-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112964173
5-N-(3-bromo-4-methylphenyl)-3-N-(3-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967033
4-N-(3-methylphenyl)-2-N-(4-phenylmethoxyphenyl)pyrimidine-2,4-diamine
CID 112901890

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112969058) is 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine is Fc1cccc(Nc2nncc(Nc3ccc(OCc4ccccc4)cc3)n2)c1.
What is the InChIKey of 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is NEBYPVOJUZVTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c23-17-7-4-8-19(13-17)26-22-27-21(14-24-28-22)25-18-9-11-20(12-10-18)29-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,25,26,27,28).
What are the key properties of 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 387.42 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).