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

C22H18FN5O — CID 112950162

IUPAC3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2nncc(Nc3ccccc3Oc3ccccc3)n2)cc1
InChIInChI=1S/C22H18FN5O/c23-17-12-10-16(11-13-17)14-24-22-27-21(15-25-28-22)26-19-8-4-5-9-20(19)29-18-6-2-1-3-7-18/h1-13,15H,14H2,(H2,24,26,27,28)
InChIKeyINWOXDBYQJCGAD-UHFFFAOYSA-N
MW387.42 g/mol
LogP5.16
Rot. Bonds7

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

3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112950162) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112950162
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(CNc2nncc(Nc3ccccc3Oc3ccccc3)n2)cc1
InChIInChI=1S/C22H18FN5O/c23-17-12-10-16(11-13-17)14-24-22-27-21(15-25-28-22)26-19-8-4-5-9-20(19)29-18-6-2-1-3-7-18/h1-13,15H,14H2,(H2,24,26,27,28)
InChIKeyINWOXDBYQJCGAD-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(4-fluorophenyl)methyl]-2-N-(2-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112891495
5-N-(2-methoxyphenyl)-3-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967105
5-N-[(4-fluorophenyl)methyl]-3-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112949963
3-N-[(4-fluorophenyl)methyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950119
5-N-(3-chloro-2-methylphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950108
3-N-[(4-chlorophenyl)methyl]-5-N-(2-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112950686
3-N-[2-(4-fluorophenyl)ethyl]-5-N-(2-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112953842
3-N-(2-chlorophenyl)-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949944
3-N-[(4-methoxyphenyl)methyl]-5-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112951212
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
5-N-(4-chloro-2,5-dimethoxyphenyl)-3-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950172
5-N-(2-ethylphenyl)-3-N-[2-(4-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953811

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112950162) is 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(CNc2nncc(Nc3ccccc3Oc3ccccc3)n2)cc1.
What is the InChIKey of 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is INWOXDBYQJCGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c23-17-12-10-16(11-13-17)14-24-22-27-21(15-25-28-22)26-19-8-4-5-9-20(19)29-18-6-2-1-3-7-18/h1-13,15H,14H2,(H2,24,26,27,28).
What are the key properties of 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 387.42 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-fluorophenyl)methyl]-5-N-(2-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112950162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).