5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

C21H15F2N5O — CID 112969056

IUPAC5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2cnnc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1F
InChIInChI=1S/C21H15F2N5O/c22-18-11-8-15(12-19(18)23)25-20-13-24-28-21(27-20)26-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-13H,(H2,25,26,27,28)
InChIKeyAJNXMVCXGDHCJG-UHFFFAOYSA-N
MW391.38 g/mol
LogP5.43
Rot. Bonds6

About 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine

5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112969056) has the molecular formula C21H15F2N5O and a molecular weight of 391.38 g/mol. Its IUPAC name is 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112969056
Molecular FormulaC21H15F2N5O
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Name5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESFc1ccc(Nc2cnnc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1F
InChIInChI=1S/C21H15F2N5O/c22-18-11-8-15(12-19(18)23)25-20-13-24-28-21(27-20)26-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-13H,(H2,25,26,27,28)
InChIKeyAJNXMVCXGDHCJG-UHFFFAOYSA-N
XLogP5.43
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-N-(4-methoxyphenyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967421
3-N-(3-chlorophenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112965993
5-N-(3-bromophenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969169
3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
5-N-(3,4-difluorophenyl)-3-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968245
3-N-(3-fluorophenyl)-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969058
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969226
3-N-(2-methylpropyl)-5-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112940614
3-N-(3-chloro-4-methoxyphenyl)-5-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112966884
N-[3-[[5-(3,4-difluoroanilino)-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 112968543
5-N-(3,4-difluorophenyl)-3-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112939083

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112969056) is 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is Fc1ccc(Nc2cnnc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1F.
What is the InChIKey of 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is AJNXMVCXGDHCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O/c22-18-11-8-15(12-19(18)23)25-20-13-24-28-21(27-20)26-14-6-9-17(10-7-14)29-16-4-2-1-3-5-16/h1-13H,(H2,25,26,27,28).
What are the key properties of 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 391.38 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).